REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3m5j_1_E DATA FIRST_RESID 10 DATA SEQUENCE GDKICLGHHA VANGTKVNTL TERGIEVVNA TETVETTNIK KIcTQGKRPT DATA SEQUENCE DLGQcGLLGT LIGPPQcDQF LEFSSDLIIE RREGTDIcYP GRFTNEESLR DATA SEQUENCE QILRRSGGIG KESMGFTYSG IRTNGATSAc TRSXGSSFYA EMKWLLSNNA DATA SEQUENCE AFPQMTKAYR NPRNKPALII WGVHHSESVS EQTKLYGSGN KLITVRSSKY DATA SEQUENCE QQSFTPNPGA RXXXXXXXXR IDFHWLLLDP NDTVTFTFNG AFIAPDRTSF DATA SEQUENCE FRXGESLGVQ SDAPLDScRG DcFHSGGTIV SSLPFQNINS RTVGKcPRYV DATA SEQUENCE KQKSLLLATG MRNVPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.900 174.900 -0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 D N 1.107 121.508 120.400 0.000 0.000 2.382 11 D HA 0.451 5.092 4.640 0.002 0.000 0.245 11 D C 0.513 176.813 176.300 0.000 0.000 1.120 11 D CA 0.502 54.502 54.000 0.000 0.000 0.890 11 D CB 1.389 42.190 40.800 0.000 0.000 1.201 11 D HN 0.675 nan 8.370 nan 0.000 0.433 12 K N 0.455 120.855 120.400 0.000 0.000 2.532 12 K HA 0.640 4.962 4.320 0.002 0.000 0.265 12 K C -1.374 175.226 176.600 0.001 0.000 0.948 12 K CA -0.944 55.343 56.287 0.001 0.000 0.842 12 K CB 1.792 34.292 32.500 0.001 0.000 1.392 12 K HN 0.376 nan 8.250 nan 0.000 0.436 13 I N 2.104 122.675 120.570 0.002 0.000 2.418 13 I HA 0.356 4.527 4.170 0.002 0.000 0.287 13 I C -1.369 174.751 176.117 0.004 0.000 1.008 13 I CA -0.566 60.735 61.300 0.002 0.000 1.104 13 I CB 1.015 39.016 38.000 0.003 0.000 1.264 13 I HN 0.783 nan 8.210 nan 0.000 0.438 14 C N 7.286 126.587 119.300 0.003 0.000 2.355 14 C HA 0.618 5.079 4.460 0.002 0.000 0.332 14 C C -0.157 174.838 174.990 0.007 0.000 1.255 14 C CA -0.626 58.395 59.018 0.004 0.000 1.792 14 C CB 0.972 28.711 27.740 -0.000 0.000 2.300 14 C HN 0.553 nan 8.230 nan 0.000 0.515 15 L N 2.873 124.105 121.223 0.014 0.000 2.325 15 L HA 0.869 5.210 4.340 0.002 0.000 0.278 15 L C 0.678 177.568 176.870 0.033 0.000 1.023 15 L CA 0.712 55.566 54.840 0.024 0.000 0.811 15 L CB 1.398 43.475 42.059 0.030 0.000 1.249 15 L HN 0.964 nan 8.230 nan 0.000 0.431 16 G N 0.187 109.011 108.800 0.040 0.000 2.600 16 G HA2 0.517 4.478 3.960 0.002 0.000 0.293 16 G HA3 0.517 4.478 3.960 0.002 0.000 0.293 16 G C -1.774 173.178 174.900 0.086 0.000 1.408 16 G CA -0.528 44.594 45.100 0.036 0.000 0.782 16 G HN 0.690 nan 8.290 nan 0.000 0.482 17 H N -1.070 118.033 119.070 0.056 0.000 2.812 17 H HA 0.618 5.174 4.556 0.001 0.000 0.355 17 H C -0.694 174.722 175.328 0.146 0.000 1.207 17 H CA -0.650 55.462 56.048 0.107 0.000 1.217 17 H CB 1.308 31.138 29.762 0.112 0.000 1.874 17 H HN 0.757 nan 8.280 nan 0.000 0.581 18 H N 0.605 119.732 119.070 0.095 0.000 2.546 18 H HA 0.736 5.292 4.556 0.001 0.000 0.365 18 H C -1.117 174.256 175.328 0.076 0.000 1.220 18 H CA -0.395 55.672 56.048 0.031 0.000 1.386 18 H CB 0.857 30.643 29.762 0.039 0.000 1.510 18 H HN 0.867 nan 8.280 nan 0.000 0.591 19 A N 1.226 123.944 122.820 -0.169 0.000 2.610 19 A HA 0.555 4.876 4.320 0.002 0.000 0.291 19 A C -0.795 176.711 177.584 -0.130 0.000 1.086 19 A CA -0.193 51.722 52.037 -0.202 0.000 0.677 19 A CB 1.296 20.239 19.000 -0.095 0.000 1.278 19 A HN 0.987 nan 8.150 nan 0.000 0.414 20 V N -1.619 118.231 119.914 -0.107 0.000 2.815 20 V HA 0.833 4.954 4.120 0.002 0.000 0.314 20 V C 1.021 177.094 176.094 -0.036 0.000 1.064 20 V CA 0.045 62.313 62.300 -0.053 0.000 0.952 20 V CB 1.080 32.878 31.823 -0.041 0.000 1.020 20 V HN 1.951 nan 8.190 nan 0.000 0.439 21 A N 1.940 124.747 122.820 -0.022 0.000 1.930 21 A HA 0.015 4.336 4.320 0.002 0.000 0.217 21 A C 1.180 178.755 177.584 -0.015 0.000 1.175 21 A CA 1.650 53.677 52.037 -0.017 0.000 0.627 21 A CB -0.500 18.493 19.000 -0.011 0.000 0.815 21 A HN 0.912 nan 8.150 nan 0.000 0.443 22 N N -0.081 118.611 118.700 -0.014 0.000 2.623 22 N HA 0.390 5.131 4.740 0.002 0.000 0.256 22 N C -0.218 175.284 175.510 -0.013 0.000 1.045 22 N CA 0.321 53.364 53.050 -0.011 0.000 0.863 22 N CB 1.172 39.654 38.487 -0.007 0.000 1.182 22 N HN 0.237 nan 8.380 nan 0.000 0.523 23 G N 0.715 109.505 108.800 -0.016 0.000 2.535 23 G HA2 0.417 4.378 3.960 0.002 0.000 0.303 23 G HA3 0.417 4.378 3.960 0.002 0.000 0.303 23 G C -0.583 174.311 174.900 -0.011 0.000 1.237 23 G CA -0.113 44.976 45.100 -0.017 0.000 0.986 23 G HN 0.347 nan 8.290 nan 0.000 0.494 24 T N 1.159 115.707 114.554 -0.010 0.000 2.771 24 T HA 0.374 4.725 4.350 0.002 0.000 0.281 24 T C -0.120 174.576 174.700 -0.008 0.000 0.982 24 T CA -0.545 61.551 62.100 -0.007 0.000 0.978 24 T CB 1.344 70.210 68.868 -0.003 0.000 0.930 24 T HN 0.310 nan 8.240 nan 0.000 0.447 25 K N 2.689 123.085 120.400 -0.008 0.000 2.276 25 K HA 0.560 4.881 4.320 0.002 0.000 0.283 25 K C 0.088 176.683 176.600 -0.008 0.000 1.044 25 K CA -0.545 55.737 56.287 -0.009 0.000 0.944 25 K CB 1.104 33.599 32.500 -0.009 0.000 1.012 25 K HN 0.504 nan 8.250 nan 0.000 0.472 26 V N -0.615 119.294 119.914 -0.009 0.000 3.158 26 V HA 0.528 4.650 4.120 0.002 0.000 0.311 26 V C -0.919 175.168 176.094 -0.012 0.000 1.181 26 V CA -1.247 61.047 62.300 -0.009 0.000 1.054 26 V CB 2.120 33.939 31.823 -0.006 0.000 1.085 26 V HN 0.584 nan 8.190 nan 0.000 0.446 27 N N 1.340 120.032 118.700 -0.013 0.000 2.361 27 N HA 0.759 5.500 4.740 0.002 0.000 0.302 27 N C -0.215 175.287 175.510 -0.014 0.000 1.074 27 N CA -0.039 53.002 53.050 -0.016 0.000 0.850 27 N CB 2.030 40.505 38.487 -0.021 0.000 1.228 27 N HN 1.147 nan 8.380 nan 0.000 0.491 28 T N -2.527 112.019 114.554 -0.014 0.000 2.807 28 T HA 0.467 4.818 4.350 0.002 0.000 0.277 28 T C 1.356 176.047 174.700 -0.014 0.000 1.006 28 T CA -0.759 61.334 62.100 -0.012 0.000 1.006 28 T CB 0.459 69.321 68.868 -0.011 0.000 1.274 28 T HN 0.243 nan 8.240 nan 0.000 0.569 29 L N -0.248 120.968 121.223 -0.012 0.000 2.275 29 L HA 0.046 4.387 4.340 0.002 0.000 0.215 29 L C 2.538 179.401 176.870 -0.012 0.000 1.119 29 L CA 1.010 55.843 54.840 -0.012 0.000 0.790 29 L CB -0.595 41.458 42.059 -0.010 0.000 0.919 29 L HN 0.797 nan 8.230 nan 0.000 0.443 30 T N -2.086 112.462 114.554 -0.011 0.000 3.000 30 T HA 0.111 4.463 4.350 0.002 0.000 0.248 30 T C 0.434 175.128 174.700 -0.011 0.000 1.034 30 T CA 0.219 62.313 62.100 -0.010 0.000 1.060 30 T CB 0.614 69.476 68.868 -0.009 0.000 0.983 30 T HN 0.193 nan 8.240 nan 0.000 0.482 31 E N 0.475 120.668 120.200 -0.012 0.000 2.383 31 E HA 0.530 4.881 4.350 0.002 0.000 0.275 31 E C -1.354 175.238 176.600 -0.013 0.000 0.918 31 E CA -0.771 55.623 56.400 -0.011 0.000 0.764 31 E CB 2.101 31.795 29.700 -0.011 0.000 1.252 31 E HN -0.051 nan 8.360 nan 0.000 0.449 32 R N 1.149 121.641 120.500 -0.013 0.000 2.387 32 R HA 0.489 4.831 4.340 0.002 0.000 0.314 32 R C -0.115 176.177 176.300 -0.012 0.000 0.958 32 R CA 0.631 56.722 56.100 -0.014 0.000 0.846 32 R CB 1.226 31.517 30.300 -0.015 0.000 1.147 32 R HN 0.725 nan 8.270 nan 0.000 0.447 33 G N 4.340 113.132 108.800 -0.013 0.000 2.225 33 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 33 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 33 G C -0.113 174.780 174.900 -0.010 0.000 1.060 33 G CA 0.156 45.249 45.100 -0.011 0.000 0.833 33 G HN 0.617 nan 8.290 nan 0.000 0.498 34 I N 0.009 120.572 120.570 -0.011 0.000 2.474 34 I HA 0.421 4.592 4.170 0.002 0.000 0.287 34 I C 0.671 176.782 176.117 -0.011 0.000 1.048 34 I CA -0.639 60.654 61.300 -0.011 0.000 1.383 34 I CB 0.737 38.730 38.000 -0.011 0.000 1.412 34 I HN 0.282 nan 8.210 nan 0.000 0.531 35 E N 7.088 127.281 120.200 -0.011 0.000 2.194 35 E HA 0.367 4.719 4.350 0.002 0.000 0.284 35 E C -1.058 175.532 176.600 -0.016 0.000 1.035 35 E CA -0.635 55.758 56.400 -0.012 0.000 0.836 35 E CB 0.953 30.646 29.700 -0.012 0.000 1.070 35 E HN 0.479 nan 8.360 nan 0.000 0.401 36 V N 1.427 121.331 119.914 -0.016 0.000 3.019 36 V HA 0.317 4.439 4.120 0.002 0.000 0.317 36 V C 1.069 177.149 176.094 -0.023 0.000 1.094 36 V CA -0.836 61.453 62.300 -0.019 0.000 1.000 36 V CB 1.457 33.274 31.823 -0.011 0.000 1.060 36 V HN 0.552 nan 8.190 nan 0.000 0.443 37 V N 0.931 120.824 119.914 -0.034 0.000 2.287 37 V HA -0.059 4.062 4.120 0.002 0.000 0.248 37 V C 0.975 177.064 176.094 -0.008 0.000 1.053 37 V CA 2.585 64.856 62.300 -0.048 0.000 1.027 37 V CB -0.894 30.874 31.823 -0.093 0.000 0.646 37 V HN 1.054 nan 8.190 nan 0.000 0.447 38 N N -1.490 117.217 118.700 0.011 0.000 2.329 38 N HA 0.676 5.417 4.740 0.002 0.000 0.282 38 N C -1.189 174.330 175.510 0.015 0.000 1.198 38 N CA 0.317 53.378 53.050 0.018 0.000 0.790 38 N CB 2.165 40.673 38.487 0.035 0.000 1.579 38 N HN 0.301 nan 8.380 nan 0.000 0.475 39 A N 0.340 123.167 122.820 0.012 0.000 2.587 39 A HA 0.745 5.066 4.320 0.002 0.000 0.293 39 A C -1.161 176.430 177.584 0.011 0.000 1.087 39 A CA -0.549 51.494 52.037 0.011 0.000 0.692 39 A CB 1.590 20.595 19.000 0.007 0.000 1.291 39 A HN 0.464 nan 8.150 nan 0.000 0.407 40 T N -0.122 114.439 114.554 0.012 0.000 2.900 40 T HA 0.551 4.902 4.350 0.002 0.000 0.295 40 T C -0.873 173.837 174.700 0.016 0.000 1.044 40 T CA -0.244 61.863 62.100 0.012 0.000 0.995 40 T CB 1.398 70.272 68.868 0.009 0.000 1.072 40 T HN 0.805 nan 8.240 nan 0.000 0.473 41 E N 0.995 121.204 120.200 0.015 0.000 2.354 41 E HA 0.331 4.682 4.350 0.002 0.000 0.269 41 E C 1.054 177.675 176.600 0.035 0.000 1.036 41 E CA 0.173 56.587 56.400 0.023 0.000 0.876 41 E CB 0.970 30.680 29.700 0.016 0.000 1.009 41 E HN 0.716 nan 8.360 nan 0.000 0.416 42 T N 0.042 114.638 114.554 0.070 0.000 3.010 42 T HA 0.238 4.590 4.350 0.002 0.000 0.257 42 T C 0.114 174.918 174.700 0.173 0.000 1.020 42 T CA -0.260 61.908 62.100 0.114 0.000 0.938 42 T CB 0.195 69.192 68.868 0.214 0.000 1.049 42 T HN 0.130 nan 8.240 nan 0.000 0.522 43 V N 2.401 122.391 119.914 0.127 0.000 2.347 43 V HA 0.537 4.658 4.120 0.002 0.000 0.280 43 V C -0.272 175.849 176.094 0.045 0.000 1.021 43 V CA -0.986 61.380 62.300 0.110 0.000 0.847 43 V CB 1.262 33.113 31.823 0.047 0.000 0.990 43 V HN 0.320 nan 8.190 nan 0.000 0.444 44 E N 3.333 123.556 120.200 0.037 0.000 2.316 44 E HA 0.329 4.680 4.350 0.002 0.000 0.275 44 E C 0.881 177.488 176.600 0.011 0.000 1.029 44 E CA 0.346 56.755 56.400 0.015 0.000 0.871 44 E CB 1.286 30.989 29.700 0.005 0.000 1.022 44 E HN 0.833 nan 8.360 nan 0.000 0.418 45 T N -0.659 113.901 114.554 0.009 0.000 3.016 45 T HA 0.147 4.498 4.350 0.002 0.000 0.271 45 T C 0.251 174.961 174.700 0.017 0.000 0.968 45 T CA -0.318 61.788 62.100 0.010 0.000 0.891 45 T CB 0.091 68.963 68.868 0.006 0.000 1.149 45 T HN 0.304 nan 8.240 nan 0.000 0.524 46 T N 4.072 118.636 114.554 0.017 0.000 2.739 46 T HA 0.430 4.781 4.350 0.002 0.000 0.298 46 T C -0.293 174.427 174.700 0.033 0.000 0.929 46 T CA -0.379 61.734 62.100 0.022 0.000 1.014 46 T CB 0.478 69.355 68.868 0.015 0.000 0.914 46 T HN 0.366 nan 8.240 nan 0.000 0.509 47 N N 2.938 121.668 118.700 0.050 0.000 2.487 47 N HA 0.416 5.157 4.740 0.002 0.000 0.292 47 N C -0.858 174.694 175.510 0.070 0.000 1.108 47 N CA -0.660 52.441 53.050 0.085 0.000 0.956 47 N CB 0.644 39.205 38.487 0.124 0.000 1.176 47 N HN 0.473 nan 8.380 nan 0.000 0.484 48 I N 2.601 123.217 120.570 0.075 0.000 2.330 48 I HA 0.199 4.370 4.170 0.002 0.000 0.289 48 I C 0.453 176.595 176.117 0.041 0.000 1.001 48 I CA -0.547 60.782 61.300 0.048 0.000 1.193 48 I CB 1.333 39.354 38.000 0.035 0.000 1.345 48 I HN 0.431 nan 8.210 nan 0.000 0.461 49 K N 5.873 126.291 120.400 0.029 0.000 3.322 49 K HA 0.159 4.481 4.320 0.002 0.000 0.291 49 K C -0.413 176.185 176.600 -0.004 0.000 1.131 49 K CA 0.089 56.382 56.287 0.010 0.000 1.185 49 K CB -0.183 32.326 32.500 0.015 0.000 1.338 49 K HN 0.372 nan 8.250 nan 0.000 0.380 50 K N 0.301 120.701 120.400 0.000 0.000 2.533 50 K HA 0.407 4.728 4.320 0.002 0.000 0.272 50 K C -1.062 175.555 176.600 0.029 0.000 0.985 50 K CA -0.673 55.618 56.287 0.007 0.000 0.876 50 K CB 1.615 34.126 32.500 0.018 0.000 1.452 50 K HN -0.075 nan 8.250 nan 0.000 0.439 51 I N 2.073 122.662 120.570 0.031 0.000 2.291 51 I HA 0.155 4.326 4.170 0.002 0.000 0.292 51 I C -0.299 175.886 176.117 0.114 0.000 1.064 51 I CA -0.705 60.644 61.300 0.082 0.000 1.269 51 I CB 0.236 38.216 38.000 -0.033 0.000 1.418 51 I HN 0.513 nan 8.210 nan 0.000 0.485 52 c N 5.455 124.195 118.600 0.233 0.000 2.555 52 c HA 0.241 4.813 4.570 0.002 0.000 0.385 52 c C 1.757 175.969 174.090 0.204 0.000 1.296 52 c CA -0.269 56.170 56.329 0.184 0.000 1.757 52 c CB -0.580 42.018 42.510 0.146 0.000 2.445 52 c HN 0.869 nan 8.230 nan 0.000 0.571 53 T N -0.399 114.214 114.554 0.099 0.000 3.084 53 T HA 0.090 4.441 4.350 0.002 0.000 0.270 53 T C 0.321 175.053 174.700 0.055 0.000 1.008 53 T CA -0.116 62.021 62.100 0.061 0.000 0.900 53 T CB -0.054 68.820 68.868 0.010 0.000 1.084 53 T HN 0.745 nan 8.240 nan 0.000 0.538 54 Q N 1.132 120.967 119.800 0.059 0.000 2.300 54 Q HA 0.383 4.724 4.340 0.002 0.000 0.280 54 Q C 1.275 177.303 176.000 0.047 0.000 1.033 54 Q CA 1.244 57.073 55.803 0.044 0.000 0.903 54 Q CB -0.132 28.629 28.738 0.038 0.000 1.195 54 Q HN 0.679 nan 8.270 nan 0.000 0.386 55 G N 3.240 112.062 108.800 0.036 0.000 2.162 55 G HA2 -0.282 3.680 3.960 0.002 0.000 0.260 55 G HA3 -0.282 3.680 3.960 0.002 0.000 0.260 55 G C -0.244 174.679 174.900 0.039 0.000 0.976 55 G CA 0.547 45.668 45.100 0.035 0.000 0.655 55 G HN 0.548 nan 8.290 nan 0.000 0.533 56 K N -0.978 119.446 120.400 0.039 0.000 2.395 56 K HA 0.688 5.009 4.320 0.002 0.000 0.245 56 K C -0.033 176.580 176.600 0.022 0.000 1.017 56 K CA -1.080 55.227 56.287 0.033 0.000 0.852 56 K CB 1.415 33.938 32.500 0.039 0.000 1.311 56 K HN 0.100 nan 8.250 nan 0.000 0.452 57 R N 1.956 122.466 120.500 0.017 0.000 2.335 57 R HA 0.271 4.612 4.340 0.002 0.000 0.302 57 R C -2.496 173.811 176.300 0.012 0.000 1.147 57 R CA -1.709 54.405 56.100 0.022 0.000 1.111 57 R CB 0.898 31.219 30.300 0.034 0.000 1.122 57 R HN 0.301 nan 8.270 nan 0.000 0.557 58 P HA 0.186 nan 4.420 nan 0.000 0.286 58 P C -0.739 176.542 177.300 -0.031 0.000 1.261 58 P CA -0.464 62.609 63.100 -0.044 0.000 0.821 58 P CB 1.692 33.354 31.700 -0.063 0.000 1.013 59 T N 1.469 115.969 114.554 -0.088 0.000 2.892 59 T HA 0.179 4.530 4.350 0.002 0.000 0.311 59 T C -0.747 173.780 174.700 -0.289 0.000 1.033 59 T CA -0.181 61.819 62.100 -0.167 0.000 0.991 59 T CB 0.166 68.886 68.868 -0.246 0.000 0.981 59 T HN 0.279 nan 8.240 nan 0.000 0.457 60 D N 3.413 123.683 120.400 -0.217 0.000 2.393 60 D HA 0.216 4.857 4.640 0.002 0.000 0.232 60 D C 1.156 177.242 176.300 -0.356 0.000 1.192 60 D CA -0.473 53.392 54.000 -0.224 0.000 0.882 60 D CB 0.666 41.406 40.800 -0.099 0.000 1.038 60 D HN 0.428 nan 8.370 nan 0.000 0.499 61 L N 3.143 124.045 121.223 -0.536 0.000 2.201 61 L HA 0.050 4.391 4.340 0.002 0.000 0.212 61 L C 2.027 178.737 176.870 -0.266 0.000 1.105 61 L CA 0.663 55.061 54.840 -0.736 0.000 0.775 61 L CB -0.666 41.003 42.059 -0.649 0.000 0.913 61 L HN 0.668 nan 8.230 nan 0.000 0.440 62 G N 0.180 108.886 108.800 -0.156 0.000 2.634 62 G HA2 -0.466 3.496 3.960 0.002 0.000 0.318 62 G HA3 -0.466 3.496 3.960 0.002 0.000 0.318 62 G C 0.738 175.612 174.900 -0.044 0.000 1.207 62 G CA 0.809 45.876 45.100 -0.056 0.000 0.987 62 G HN 0.372 nan 8.290 nan 0.000 0.547 63 Q N -0.441 119.361 119.800 0.003 0.000 2.436 63 Q HA 0.151 4.492 4.340 0.002 0.000 0.209 63 Q C 1.601 177.601 176.000 0.000 0.000 0.965 63 Q CA 0.609 56.412 55.803 0.001 0.000 0.910 63 Q CB 0.096 28.842 28.738 0.013 0.000 0.980 63 Q HN 0.574 nan 8.270 nan 0.000 0.491 64 c N 1.415 120.021 118.600 0.010 0.000 2.499 64 c HA 0.569 5.141 4.570 0.002 0.000 0.386 64 c C 1.013 175.046 174.090 -0.096 0.000 1.293 64 c CA -0.864 55.464 56.329 -0.003 0.000 1.884 64 c CB -0.529 42.043 42.510 0.103 0.000 2.509 64 c HN 0.447 nan 8.230 nan 0.000 0.566 65 G N 5.248 114.000 108.800 -0.080 0.000 2.432 65 G HA2 0.371 4.333 3.960 0.002 0.000 0.257 65 G HA3 0.371 4.333 3.960 0.002 0.000 0.257 65 G C 0.529 175.328 174.900 -0.169 0.000 1.238 65 G CA -0.471 44.557 45.100 -0.120 0.000 0.838 65 G HN 0.979 nan 8.290 nan 0.000 0.547 66 L N 2.453 123.552 121.223 -0.207 0.000 2.043 66 L HA -0.097 4.245 4.340 0.002 0.000 0.212 66 L C 2.563 179.286 176.870 -0.244 0.000 1.075 66 L CA 1.631 56.337 54.840 -0.225 0.000 0.752 66 L CB -0.378 41.553 42.059 -0.214 0.000 0.891 66 L HN 0.597 nan 8.230 nan 0.000 0.432 67 L N -1.093 119.919 121.223 -0.351 0.000 2.291 67 L HA -0.043 4.298 4.340 0.002 0.000 0.214 67 L C 2.439 179.075 176.870 -0.389 0.000 1.120 67 L CA 0.801 55.296 54.840 -0.576 0.000 0.799 67 L CB -1.271 40.142 42.059 -1.076 0.000 0.925 67 L HN 0.451 nan 8.230 nan 0.000 0.446 68 G N 0.118 108.795 108.800 -0.205 0.000 2.470 68 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 68 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 68 G C 1.683 176.554 174.900 -0.049 0.000 1.121 68 G CA 1.167 46.219 45.100 -0.080 0.000 0.766 68 G HN 0.461 nan 8.290 nan 0.000 0.553 69 T N -0.605 113.922 114.554 -0.045 0.000 2.977 69 T HA 0.053 4.404 4.350 0.002 0.000 0.271 69 T C 2.244 176.960 174.700 0.027 0.000 1.105 69 T CA 0.898 63.028 62.100 0.049 0.000 1.116 69 T CB -0.155 68.806 68.868 0.155 0.000 0.878 69 T HN 0.245 nan 8.240 nan 0.000 0.509 70 L N 0.186 121.375 121.223 -0.058 0.000 2.202 70 L HA 0.314 4.656 4.340 0.002 0.000 0.205 70 L C 2.600 179.402 176.870 -0.114 0.000 1.083 70 L CA 0.756 55.547 54.840 -0.081 0.000 0.790 70 L CB -0.309 41.679 42.059 -0.118 0.000 0.942 70 L HN 0.352 nan 8.230 nan 0.000 0.452 71 I N -3.477 116.988 120.570 -0.175 0.000 3.172 71 I HA 0.420 4.591 4.170 0.002 0.000 0.278 71 I C 1.033 177.091 176.117 -0.098 0.000 1.174 71 I CA 0.507 61.627 61.300 -0.299 0.000 1.445 71 I CB -0.017 37.475 38.000 -0.846 0.000 1.175 71 I HN 0.153 nan 8.210 nan 0.000 0.447 72 G N 3.564 112.360 108.800 -0.006 0.000 2.638 72 G HA2 -0.111 3.850 3.960 0.002 0.000 0.269 72 G HA3 -0.111 3.850 3.960 0.002 0.000 0.269 72 G C -2.609 172.346 174.900 0.091 0.000 1.141 72 G CA -0.378 44.752 45.100 0.050 0.000 1.081 72 G HN 0.329 nan 8.290 nan 0.000 0.527 73 P HA 0.250 nan 4.420 nan 0.000 0.274 73 P C -1.709 175.582 177.300 -0.016 0.000 1.246 73 P CA -1.536 61.566 63.100 0.004 0.000 0.795 73 P CB 0.881 32.622 31.700 0.068 0.000 1.006 74 P HA -0.220 nan 4.420 nan 0.000 0.217 74 P C 1.354 178.643 177.300 -0.018 0.000 1.151 74 P CA 1.914 64.996 63.100 -0.031 0.000 0.849 74 P CB -0.248 31.432 31.700 -0.033 0.000 0.787 75 Q N -2.027 117.773 119.800 -0.001 0.000 2.291 75 Q HA -0.061 4.281 4.340 0.002 0.000 0.205 75 Q C 1.363 177.390 176.000 0.045 0.000 0.970 75 Q CA 1.086 56.898 55.803 0.016 0.000 0.876 75 Q CB -0.911 27.841 28.738 0.024 0.000 0.935 75 Q HN 0.276 nan 8.270 nan 0.000 0.455 76 c N 0.647 119.275 118.600 0.046 0.000 2.881 76 c HA 0.203 4.775 4.570 0.002 0.000 0.290 76 c C 0.984 175.095 174.090 0.035 0.000 1.362 76 c CA -0.734 55.652 56.329 0.095 0.000 1.757 76 c CB -0.321 42.239 42.510 0.083 0.000 2.265 76 c HN 0.417 nan 8.230 nan 0.000 0.600 77 D N 1.852 122.234 120.400 -0.030 0.000 2.144 77 D HA -0.174 4.467 4.640 0.002 0.000 0.199 77 D C 2.249 178.479 176.300 -0.116 0.000 0.984 77 D CA 1.378 55.346 54.000 -0.054 0.000 0.834 77 D CB -0.235 40.530 40.800 -0.058 0.000 0.955 77 D HN 0.741 nan 8.370 nan 0.000 0.465 78 Q N -0.759 118.876 119.800 -0.276 0.000 2.451 78 Q HA 0.000 4.342 4.340 0.002 0.000 0.206 78 Q C 0.706 176.376 176.000 -0.549 0.000 0.947 78 Q CA 0.627 56.155 55.803 -0.458 0.000 0.937 78 Q CB -0.164 28.184 28.738 -0.650 0.000 1.025 78 Q HN 0.248 nan 8.270 nan 0.000 0.511 79 F N 0.131 120.063 119.950 -0.030 0.000 2.735 79 F HA 0.330 4.858 4.527 0.002 0.000 0.304 79 F C 1.047 176.918 175.800 0.118 0.000 1.119 79 F CA -0.597 57.384 58.000 -0.032 0.000 1.280 79 F CB 0.557 39.403 39.000 -0.257 0.000 0.994 79 F HN -0.047 nan 8.300 nan 0.000 0.520 80 L N -0.078 121.262 121.223 0.195 0.000 2.083 80 L HA -0.084 4.257 4.340 0.002 0.000 0.209 80 L C 0.401 177.392 176.870 0.202 0.000 1.083 80 L CA 1.620 56.557 54.840 0.161 0.000 0.752 80 L CB -0.171 41.934 42.059 0.076 0.000 0.899 80 L HN 0.152 nan 8.230 nan 0.000 0.433 81 E N -0.767 119.564 120.200 0.219 0.000 2.256 81 E HA 0.503 4.855 4.350 0.002 0.000 0.268 81 E C -1.330 175.460 176.600 0.317 0.000 0.877 81 E CA -0.509 56.002 56.400 0.185 0.000 0.757 81 E CB 2.093 31.846 29.700 0.089 0.000 1.183 81 E HN 0.037 nan 8.360 nan 0.000 0.418 82 F N -0.769 119.233 119.950 0.086 0.000 2.668 82 F HA 0.690 5.218 4.527 0.002 0.000 0.309 82 F C -1.055 174.784 175.800 0.064 0.000 1.117 82 F CA -0.960 57.097 58.000 0.096 0.000 0.951 82 F CB 1.771 40.867 39.000 0.160 0.000 1.323 82 F HN 0.239 nan 8.300 nan 0.000 0.451 83 S N 1.704 117.487 115.700 0.137 0.000 2.594 83 S HA 0.767 5.238 4.470 0.002 0.000 0.296 83 S C -1.321 173.355 174.600 0.127 0.000 1.124 83 S CA -0.219 57.997 58.200 0.026 0.000 1.011 83 S CB 1.359 64.574 63.200 0.025 0.000 1.016 83 S HN 1.040 nan 8.310 nan 0.000 0.485 84 S N 2.061 117.812 115.700 0.086 0.000 2.565 84 S HA 0.476 4.947 4.470 0.002 0.000 0.269 84 S C -1.159 173.466 174.600 0.041 0.000 1.153 84 S CA -0.563 57.699 58.200 0.105 0.000 0.835 84 S CB 1.376 64.701 63.200 0.207 0.000 1.122 84 S HN 0.843 nan 8.310 nan 0.000 0.462 85 D N 1.563 121.976 120.400 0.021 0.000 2.469 85 D HA 0.288 4.929 4.640 0.002 0.000 0.213 85 D C -0.107 176.176 176.300 -0.027 0.000 1.135 85 D CA 0.041 54.042 54.000 0.002 0.000 0.834 85 D CB 0.276 41.082 40.800 0.010 0.000 1.009 85 D HN 0.221 nan 8.370 nan 0.000 0.507 86 L N 1.051 122.244 121.223 -0.050 0.000 2.568 86 L HA 0.436 4.777 4.340 0.002 0.000 0.262 86 L C -1.724 175.064 176.870 -0.137 0.000 0.980 86 L CA -0.510 54.249 54.840 -0.135 0.000 0.882 86 L CB 1.546 43.476 42.059 -0.216 0.000 1.198 86 L HN -0.071 nan 8.230 nan 0.000 0.425 87 I N 5.609 126.100 120.570 -0.132 0.000 2.321 87 I HA 0.383 4.554 4.170 0.002 0.000 0.291 87 I C -0.589 175.405 176.117 -0.205 0.000 0.998 87 I CA -0.419 60.790 61.300 -0.152 0.000 1.227 87 I CB 1.300 39.248 38.000 -0.086 0.000 1.368 87 I HN 0.418 nan 8.210 nan 0.000 0.466 88 I N 6.438 126.864 120.570 -0.240 0.000 2.330 88 I HA 0.243 4.415 4.170 0.002 0.000 0.289 88 I C 0.195 176.178 176.117 -0.225 0.000 1.001 88 I CA -0.192 60.974 61.300 -0.223 0.000 1.193 88 I CB 0.809 38.684 38.000 -0.208 0.000 1.345 88 I HN 0.511 nan 8.210 nan 0.000 0.461 89 E N 6.145 126.233 120.200 -0.186 0.000 2.301 89 E HA 0.488 4.840 4.350 0.002 0.000 0.275 89 E C -0.440 176.079 176.600 -0.136 0.000 1.030 89 E CA -0.837 55.461 56.400 -0.171 0.000 0.852 89 E CB 1.141 30.753 29.700 -0.146 0.000 1.060 89 E HN 0.315 nan 8.360 nan 0.000 0.401 90 R N 1.688 122.113 120.500 -0.125 0.000 2.778 90 R HA 0.257 4.598 4.340 0.002 0.000 0.277 90 R C 0.823 177.079 176.300 -0.074 0.000 0.977 90 R CA -0.669 55.376 56.100 -0.093 0.000 0.950 90 R CB 0.966 31.214 30.300 -0.086 0.000 1.165 90 R HN 0.573 nan 8.270 nan 0.000 0.474 91 R N 1.536 122.002 120.500 -0.057 0.000 2.127 91 R HA -0.136 4.206 4.340 0.002 0.000 0.238 91 R C 1.166 177.442 176.300 -0.039 0.000 1.134 91 R CA 1.991 58.065 56.100 -0.044 0.000 0.975 91 R CB 0.220 30.499 30.300 -0.034 0.000 0.865 91 R HN 0.608 nan 8.270 nan 0.000 0.447 92 E N 0.076 120.254 120.200 -0.038 0.000 2.489 92 E HA 0.010 4.361 4.350 0.002 0.000 0.193 92 E C 0.178 176.759 176.600 -0.032 0.000 1.057 92 E CA 0.420 56.803 56.400 -0.029 0.000 0.866 92 E CB 0.083 29.769 29.700 -0.023 0.000 0.916 92 E HN 0.355 nan 8.360 nan 0.000 0.500 93 G N 1.642 110.414 108.800 -0.047 0.000 2.378 93 G HA2 0.307 4.268 3.960 0.002 0.000 0.255 93 G HA3 0.307 4.268 3.960 0.002 0.000 0.255 93 G C -0.159 174.717 174.900 -0.041 0.000 1.270 93 G CA 0.214 45.281 45.100 -0.054 0.000 0.876 93 G HN 0.214 nan 8.290 nan 0.000 0.521 94 T N -0.572 113.968 114.554 -0.025 0.000 2.876 94 T HA 0.434 4.786 4.350 0.002 0.000 0.289 94 T C -0.053 174.651 174.700 0.006 0.000 1.014 94 T CA -0.876 61.222 62.100 -0.003 0.000 0.986 94 T CB 2.490 71.367 68.868 0.016 0.000 1.021 94 T HN 0.269 nan 8.240 nan 0.000 0.458 95 D N 1.075 121.489 120.400 0.023 0.000 2.327 95 D HA 0.171 4.812 4.640 0.002 0.000 0.205 95 D C 0.857 177.243 176.300 0.144 0.000 0.989 95 D CA 0.616 54.639 54.000 0.038 0.000 0.873 95 D CB 0.184 40.994 40.800 0.017 0.000 0.955 95 D HN 0.724 nan 8.370 nan 0.000 0.515 96 I N -1.883 118.794 120.570 0.178 0.000 2.892 96 I HA 0.341 4.512 4.170 0.002 0.000 0.306 96 I C 0.936 177.178 176.117 0.208 0.000 1.078 96 I CA -1.075 60.402 61.300 0.295 0.000 1.032 96 I CB 1.828 40.019 38.000 0.318 0.000 1.229 96 I HN -0.151 nan 8.210 nan 0.000 0.435 97 c N 0.231 118.954 118.600 0.204 0.000 2.478 97 c HA 0.368 4.940 4.570 0.002 0.000 0.397 97 c C 0.758 174.925 174.090 0.129 0.000 1.360 97 c CA -0.119 56.249 56.329 0.065 0.000 2.191 97 c CB -0.901 41.558 42.510 -0.085 0.000 2.654 97 c HN 0.730 nan 8.230 nan 0.000 0.548 98 Y N 4.414 124.763 120.300 0.082 0.000 2.304 98 Y HA 0.508 5.060 4.550 0.002 0.000 0.328 98 Y C -2.070 173.936 175.900 0.176 0.000 1.123 98 Y CA -2.250 55.937 58.100 0.144 0.000 1.218 98 Y CB 0.575 39.151 38.460 0.193 0.000 1.207 98 Y HN 0.175 nan 8.280 nan 0.000 0.495 99 P HA 0.257 nan 4.420 nan 0.000 0.265 99 P C -0.283 177.089 177.300 0.121 0.000 1.187 99 P CA 0.604 63.689 63.100 -0.024 0.000 0.766 99 P CB 0.618 32.222 31.700 -0.159 0.000 0.820 100 G N 0.996 109.852 108.800 0.093 0.000 2.361 100 G HA2 0.400 4.361 3.960 0.002 0.000 0.305 100 G HA3 0.400 4.361 3.960 0.002 0.000 0.305 100 G C -1.648 173.292 174.900 0.066 0.000 1.367 100 G CA -0.854 44.283 45.100 0.061 0.000 0.951 100 G HN 0.847 nan 8.290 nan 0.000 0.615 101 R N -1.213 119.291 120.500 0.006 0.000 2.799 101 R HA 0.800 5.142 4.340 0.002 0.000 0.270 101 R C -1.595 174.695 176.300 -0.016 0.000 1.010 101 R CA -0.950 55.191 56.100 0.068 0.000 0.916 101 R CB 1.255 31.597 30.300 0.070 0.000 1.228 101 R HN 0.376 nan 8.270 nan 0.000 0.469 102 F N 0.638 120.597 119.950 0.015 0.000 2.385 102 F HA 0.293 4.822 4.527 0.002 0.000 0.336 102 F C 0.556 176.383 175.800 0.045 0.000 1.100 102 F CA 0.055 58.063 58.000 0.012 0.000 1.116 102 F CB 1.981 40.978 39.000 -0.004 0.000 1.166 102 F HN 0.406 nan 8.300 nan 0.000 0.511 103 T N 2.858 117.540 114.554 0.213 0.000 2.884 103 T HA 0.105 4.456 4.350 0.002 0.000 0.298 103 T C -0.076 174.883 174.700 0.432 0.000 0.998 103 T CA -0.410 61.837 62.100 0.246 0.000 1.124 103 T CB -0.193 68.811 68.868 0.227 0.000 0.931 103 T HN 0.670 nan 8.240 nan 0.000 0.531 104 N N 1.539 120.426 118.700 0.311 0.000 2.688 104 N HA -0.214 4.527 4.740 0.002 0.000 0.258 104 N C 1.191 176.926 175.510 0.375 0.000 1.016 104 N CA 0.698 53.949 53.050 0.335 0.000 0.747 104 N CB -0.569 38.127 38.487 0.347 0.000 0.895 104 N HN 0.872 nan 8.380 nan 0.000 0.543 105 E N -0.217 120.121 120.200 0.229 0.000 2.077 105 E HA -0.270 4.081 4.350 0.002 0.000 0.193 105 E C 1.510 178.097 176.600 -0.020 0.000 0.989 105 E CA 1.174 57.625 56.400 0.085 0.000 0.800 105 E CB -0.065 29.674 29.700 0.064 0.000 0.746 105 E HN 0.488 nan 8.360 nan 0.000 0.452 106 E N 1.204 121.420 120.200 0.026 0.000 2.107 106 E HA -0.076 4.276 4.350 0.002 0.000 0.191 106 E C 2.047 178.643 176.600 -0.006 0.000 0.982 106 E CA 1.328 57.722 56.400 -0.010 0.000 0.809 106 E CB -0.182 29.525 29.700 0.011 0.000 0.756 106 E HN 0.211 nan 8.360 nan 0.000 0.459 107 S N 0.169 115.915 115.700 0.077 0.000 2.370 107 S HA -0.155 4.316 4.470 0.002 0.000 0.226 107 S C 1.697 176.297 174.600 -0.001 0.000 1.033 107 S CA 1.090 59.361 58.200 0.119 0.000 1.011 107 S CB -0.344 63.034 63.200 0.297 0.000 0.852 107 S HN 0.254 nan 8.310 nan 0.000 0.457 108 L N 1.882 123.012 121.223 -0.153 0.000 2.093 108 L HA 0.065 4.407 4.340 0.002 0.000 0.208 108 L C 2.225 178.863 176.870 -0.387 0.000 1.085 108 L CA 1.552 56.054 54.840 -0.563 0.000 0.755 108 L CB -0.485 40.986 42.059 -0.980 0.000 0.904 108 L HN 0.116 nan 8.230 nan 0.000 0.435 109 R N -0.918 119.413 120.500 -0.282 0.000 2.091 109 R HA -0.184 4.157 4.340 0.002 0.000 0.238 109 R C 2.209 178.400 176.300 -0.181 0.000 1.136 109 R CA 1.862 57.824 56.100 -0.230 0.000 0.959 109 R CB -0.341 29.850 30.300 -0.182 0.000 0.856 109 R HN 0.555 nan 8.270 nan 0.000 0.437 110 Q N 0.105 119.821 119.800 -0.141 0.000 2.167 110 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 110 Q C 2.095 178.005 176.000 -0.151 0.000 0.970 110 Q CA 1.086 56.822 55.803 -0.113 0.000 0.855 110 Q CB 0.020 28.720 28.738 -0.063 0.000 0.911 110 Q HN 0.393 nan 8.270 nan 0.000 0.438 111 I N 0.207 120.661 120.570 -0.193 0.000 2.286 111 I HA -0.248 3.924 4.170 0.002 0.000 0.245 111 I C 1.948 177.822 176.117 -0.405 0.000 1.104 111 I CA 0.947 62.076 61.300 -0.285 0.000 1.397 111 I CB -0.074 37.773 38.000 -0.256 0.000 1.072 111 I HN 0.188 nan 8.210 nan 0.000 0.417 112 L N 0.090 121.129 121.223 -0.307 0.000 2.217 112 L HA -0.102 4.239 4.340 0.002 0.000 0.211 112 L C 2.641 179.412 176.870 -0.165 0.000 1.107 112 L CA 0.943 55.643 54.840 -0.233 0.000 0.783 112 L CB -0.456 41.510 42.059 -0.155 0.000 0.919 112 L HN 0.151 nan 8.230 nan 0.000 0.442 113 R N 0.576 120.981 120.500 -0.158 0.000 2.120 113 R HA -0.133 4.209 4.340 0.002 0.000 0.234 113 R C 1.832 178.065 176.300 -0.111 0.000 1.123 113 R CA 1.275 57.306 56.100 -0.115 0.000 0.975 113 R CB -0.122 30.112 30.300 -0.109 0.000 0.866 113 R HN 0.457 nan 8.270 nan 0.000 0.446 114 R N 0.055 120.462 120.500 -0.155 0.000 2.468 114 R HA 0.145 4.486 4.340 0.002 0.000 0.280 114 R C 1.289 177.479 176.300 -0.185 0.000 0.963 114 R CA 0.544 56.559 56.100 -0.140 0.000 1.083 114 R CB 0.333 30.558 30.300 -0.124 0.000 1.200 114 R HN -0.003 nan 8.270 nan 0.000 0.541 115 S N 0.215 115.770 115.700 -0.242 0.000 2.453 115 S HA 0.058 4.529 4.470 0.002 0.000 0.231 115 S C 1.642 176.182 174.600 -0.101 0.000 1.005 115 S CA 0.498 58.526 58.200 -0.287 0.000 0.949 115 S CB -0.182 62.838 63.200 -0.299 0.000 0.774 115 S HN 0.628 nan 8.310 nan 0.000 0.510 116 G N 0.561 109.310 108.800 -0.085 0.000 2.143 116 G HA2 0.265 4.226 3.960 0.002 0.000 0.248 116 G HA3 0.265 4.226 3.960 0.002 0.000 0.248 116 G C 0.904 175.729 174.900 -0.126 0.000 0.991 116 G CA 0.157 45.222 45.100 -0.059 0.000 0.689 116 G HN 1.926 nan 8.290 nan 0.000 0.522 117 G N -1.147 107.498 108.800 -0.258 0.000 2.661 117 G HA2 0.343 4.304 3.960 0.002 0.000 0.685 117 G HA3 0.343 4.304 3.960 0.002 0.000 0.685 117 G C -0.213 174.358 174.900 -0.547 0.000 1.298 117 G CA -0.146 44.479 45.100 -0.792 0.000 0.855 117 G HN 1.991 nan 8.290 nan 0.000 0.560 118 I N -2.142 117.976 120.570 -0.753 0.000 2.689 118 I HA 0.899 5.070 4.170 0.002 0.000 0.299 118 I C 0.441 176.463 176.117 -0.158 0.000 1.059 118 I CA -0.787 60.349 61.300 -0.273 0.000 1.055 118 I CB 2.327 40.236 38.000 -0.151 0.000 1.243 118 I HN 1.241 nan 8.210 nan 0.000 0.425 119 G N 4.022 112.801 108.800 -0.033 0.000 2.452 119 G HA2 0.532 4.493 3.960 0.002 0.000 0.324 119 G HA3 0.532 4.493 3.960 0.002 0.000 0.324 119 G C -0.990 173.957 174.900 0.079 0.000 1.214 119 G CA -0.742 44.375 45.100 0.028 0.000 0.947 119 G HN 0.527 nan 8.290 nan 0.000 0.478 120 K N 0.960 121.400 120.400 0.068 0.000 2.156 120 K HA 0.482 4.804 4.320 0.002 0.000 0.254 120 K C -0.712 175.948 176.600 0.100 0.000 0.950 120 K CA -0.503 55.823 56.287 0.064 0.000 0.849 120 K CB 2.727 35.245 32.500 0.030 0.000 1.100 120 K HN 0.678 nan 8.250 nan 0.000 0.434 121 E N 0.703 120.970 120.200 0.112 0.000 2.331 121 E HA 0.137 4.488 4.350 0.002 0.000 0.275 121 E C -1.256 175.359 176.600 0.026 0.000 0.895 121 E CA -0.367 56.104 56.400 0.119 0.000 0.753 121 E CB 2.178 32.042 29.700 0.273 0.000 1.216 121 E HN 0.490 nan 8.360 nan 0.000 0.434 122 S N 3.034 118.738 115.700 0.007 0.000 2.562 122 S HA 0.095 4.567 4.470 0.002 0.000 0.281 122 S C 0.963 175.479 174.600 -0.141 0.000 1.333 122 S CA 0.110 58.276 58.200 -0.055 0.000 1.052 122 S CB 0.450 63.641 63.200 -0.015 0.000 0.884 122 S HN 0.610 nan 8.310 nan 0.000 0.506 123 M N 3.576 122.973 119.600 -0.338 0.000 2.441 123 M HA 0.221 4.703 4.480 0.002 0.000 0.244 123 M C 1.456 177.481 176.300 -0.457 0.000 1.122 123 M CA 0.572 55.469 55.300 -0.672 0.000 1.041 123 M CB -0.007 31.901 32.600 -1.154 0.000 1.438 123 M HN 0.981 nan 8.290 nan 0.000 0.484 124 G N 1.512 110.173 108.800 -0.232 0.000 2.198 124 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 124 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 124 G C -0.180 174.735 174.900 0.025 0.000 1.042 124 G CA -0.351 44.714 45.100 -0.057 0.000 0.791 124 G HN 0.479 nan 8.290 nan 0.000 0.502 125 F N 1.660 121.617 119.950 0.012 0.000 2.445 125 F HA 0.467 4.995 4.527 0.002 0.000 0.359 125 F C 1.326 176.967 175.800 -0.266 0.000 1.101 125 F CA -0.022 57.901 58.000 -0.128 0.000 1.177 125 F CB 1.207 40.168 39.000 -0.065 0.000 1.110 125 F HN 0.208 nan 8.300 nan 0.000 0.522 126 T N 0.365 114.809 114.554 -0.183 0.000 2.912 126 T HA 0.630 4.981 4.350 0.002 0.000 0.288 126 T C -1.159 173.267 174.700 -0.457 0.000 1.030 126 T CA -0.820 61.161 62.100 -0.198 0.000 1.020 126 T CB 1.733 70.590 68.868 -0.019 0.000 1.056 126 T HN 0.363 nan 8.240 nan 0.000 0.480 127 Y N 0.191 120.562 120.300 0.118 0.000 2.512 127 Y HA 0.656 5.208 4.550 0.002 0.000 0.348 127 Y C 0.231 176.159 175.900 0.047 0.000 0.990 127 Y CA -0.882 57.273 58.100 0.091 0.000 1.033 127 Y CB 2.674 41.204 38.460 0.117 0.000 1.259 127 Y HN 1.055 nan 8.280 nan 0.000 0.461 128 S N -0.330 115.472 115.700 0.169 0.000 2.536 128 S HA 0.658 5.129 4.470 0.002 0.000 0.271 128 S C 0.225 174.837 174.600 0.020 0.000 1.134 128 S CA -0.415 57.831 58.200 0.076 0.000 0.897 128 S CB 1.593 64.818 63.200 0.042 0.000 1.094 128 S HN 1.676 nan 8.310 nan 0.000 0.473 129 G N 1.107 109.902 108.800 -0.009 0.000 2.157 129 G HA2 -0.191 3.770 3.960 0.002 0.000 0.248 129 G HA3 -0.191 3.770 3.960 0.002 0.000 0.248 129 G C -0.087 174.749 174.900 -0.106 0.000 0.979 129 G CA 0.465 45.532 45.100 -0.056 0.000 0.650 129 G HN 1.807 nan 8.290 nan 0.000 0.529 130 I N -3.950 116.570 120.570 -0.084 0.000 3.174 130 I HA 0.869 5.040 4.170 0.002 0.000 0.313 130 I C -0.173 175.921 176.117 -0.039 0.000 1.155 130 I CA -1.988 59.243 61.300 -0.116 0.000 0.977 130 I CB 1.484 39.343 38.000 -0.234 0.000 1.248 130 I HN -0.062 nan 8.210 nan 0.000 0.453 131 R N 0.715 121.197 120.500 -0.031 0.000 2.428 131 R HA 0.589 4.930 4.340 0.002 0.000 0.294 131 R C -0.135 176.137 176.300 -0.046 0.000 1.000 131 R CA -0.364 55.712 56.100 -0.040 0.000 0.960 131 R CB 1.647 31.903 30.300 -0.075 0.000 1.076 131 R HN 0.785 nan 8.270 nan 0.000 0.475 132 T N -0.021 114.500 114.554 -0.055 0.000 3.003 132 T HA -0.022 4.329 4.350 0.002 0.000 0.261 132 T C 0.651 175.308 174.700 -0.071 0.000 1.003 132 T CA -0.218 61.841 62.100 -0.069 0.000 0.917 132 T CB 0.101 68.959 68.868 -0.018 0.000 1.084 132 T HN 0.604 nan 8.240 nan 0.000 0.522 133 N N 1.860 120.504 118.700 -0.093 0.000 2.346 133 N HA 0.150 4.891 4.740 0.002 0.000 0.225 133 N C 0.691 176.080 175.510 -0.203 0.000 1.144 133 N CA -0.395 52.595 53.050 -0.100 0.000 0.837 133 N CB -0.429 38.014 38.487 -0.072 0.000 1.069 133 N HN 0.252 nan 8.380 nan 0.000 0.487 134 G N -0.340 108.261 108.800 -0.332 0.000 2.272 134 G HA2 0.441 4.402 3.960 0.002 0.000 0.247 134 G HA3 0.441 4.402 3.960 0.002 0.000 0.247 134 G C -0.340 174.249 174.900 -0.518 0.000 1.272 134 G CA 0.210 44.910 45.100 -0.668 0.000 0.921 134 G HN 0.589 nan 8.290 nan 0.000 0.495 135 A N 1.783 124.317 122.820 -0.476 0.000 2.530 135 A HA 0.949 5.271 4.320 0.002 0.000 0.288 135 A C -0.184 177.367 177.584 -0.054 0.000 1.172 135 A CA -0.328 51.638 52.037 -0.119 0.000 0.733 135 A CB 2.180 21.151 19.000 -0.048 0.000 1.320 135 A HN 1.291 nan 8.150 nan 0.000 0.419 136 T N -1.326 113.323 114.554 0.160 0.000 2.923 136 T HA 0.461 4.812 4.350 0.002 0.000 0.311 136 T C 0.826 175.628 174.700 0.169 0.000 1.183 136 T CA 0.384 62.616 62.100 0.221 0.000 1.020 136 T CB 1.270 70.419 68.868 0.468 0.000 1.165 136 T HN 1.605 nan 8.240 nan 0.000 0.482 137 S N 1.995 117.780 115.700 0.142 0.000 2.561 137 S HA 0.146 4.618 4.470 0.002 0.000 0.225 137 S C 2.130 176.789 174.600 0.099 0.000 0.977 137 S CA 0.609 58.865 58.200 0.093 0.000 0.926 137 S CB -0.350 62.889 63.200 0.065 0.000 0.769 137 S HN 0.885 nan 8.310 nan 0.000 0.533 138 A N 0.225 123.141 122.820 0.161 0.000 2.066 138 A HA 0.189 4.510 4.320 0.002 0.000 0.218 138 A C 1.048 178.680 177.584 0.081 0.000 1.157 138 A CA 0.529 52.644 52.037 0.129 0.000 0.670 138 A CB -0.689 18.426 19.000 0.191 0.000 0.804 138 A HN 0.666 nan 8.150 nan 0.000 0.453 139 c N 1.503 120.146 118.600 0.073 0.000 2.409 139 c HA 0.516 5.087 4.570 0.002 0.000 0.297 139 c C 0.433 174.525 174.090 0.003 0.000 1.083 139 c CA -0.692 55.626 56.329 -0.020 0.000 1.515 139 c CB -0.664 41.758 42.510 -0.146 0.000 1.869 139 c HN 0.511 nan 8.230 nan 0.000 0.413 140 T N -0.247 114.309 114.554 0.003 0.000 2.837 140 T HA 0.539 4.890 4.350 0.002 0.000 0.285 140 T C 0.479 175.177 174.700 -0.004 0.000 0.984 140 T CA -0.396 61.708 62.100 0.007 0.000 1.049 140 T CB 2.236 71.109 68.868 0.009 0.000 0.947 140 T HN 0.688 nan 8.240 nan 0.000 0.472 141 R N 1.295 121.795 120.500 -0.000 0.000 2.610 141 R HA 0.394 4.735 4.340 0.002 0.000 0.171 141 R C 0.206 176.504 176.300 -0.003 0.000 0.892 141 R CA 0.005 56.102 56.100 -0.005 0.000 1.086 141 R CB 0.760 31.059 30.300 -0.002 0.000 1.320 141 R HN 0.693 nan 8.270 nan 0.000 0.582 145 S N -0.029 115.680 115.700 0.015 0.000 2.544 145 S HA 0.503 4.974 4.470 0.002 0.000 0.290 145 S C 0.415 175.037 174.600 0.038 0.000 1.276 145 S CA 0.746 58.963 58.200 0.029 0.000 1.075 145 S CB 0.892 64.100 63.200 0.015 0.000 0.849 145 S HN 0.929 nan 8.310 nan 0.000 0.494 146 S N 1.601 117.341 115.700 0.066 0.000 2.851 146 S HA 0.884 5.355 4.470 0.002 0.000 0.313 146 S C -1.569 173.147 174.600 0.194 0.000 1.163 146 S CA -0.617 57.639 58.200 0.093 0.000 0.850 146 S CB 0.903 64.132 63.200 0.048 0.000 1.245 146 S HN 0.510 nan 8.310 nan 0.000 0.558 147 F N -0.002 119.931 119.950 -0.028 0.000 2.754 147 F HA 0.585 5.114 4.527 0.002 0.000 0.320 147 F C -1.629 174.122 175.800 -0.083 0.000 1.156 147 F CA -1.344 56.628 58.000 -0.047 0.000 0.950 147 F CB 0.672 39.728 39.000 0.093 0.000 1.388 147 F HN 0.681 nan 8.300 nan 0.000 0.485 148 Y N 2.380 122.154 120.300 -0.876 0.000 2.729 148 Y HA 0.273 4.825 4.550 0.002 0.000 0.331 148 Y C 1.368 177.149 175.900 -0.198 0.000 1.208 148 Y CA 0.567 58.339 58.100 -0.548 0.000 1.521 148 Y CB 0.357 38.376 38.460 -0.735 0.000 1.233 148 Y HN 0.655 nan 8.280 nan 0.000 0.539 149 A N 3.025 125.864 122.820 0.032 0.000 1.948 149 A HA -0.195 4.127 4.320 0.002 0.000 0.220 149 A C 1.882 179.504 177.584 0.065 0.000 1.177 149 A CA 1.691 53.760 52.037 0.053 0.000 0.636 149 A CB -0.173 18.845 19.000 0.030 0.000 0.815 149 A HN 0.772 nan 8.150 nan 0.000 0.449 150 E N -1.089 119.134 120.200 0.039 0.000 2.447 150 E HA 0.104 4.455 4.350 0.002 0.000 0.195 150 E C 0.352 176.979 176.600 0.045 0.000 1.028 150 E CA 0.239 56.653 56.400 0.023 0.000 0.876 150 E CB -0.009 29.677 29.700 -0.022 0.000 0.885 150 E HN 0.520 nan 8.360 nan 0.000 0.500 151 M N 0.490 120.144 119.600 0.090 0.000 2.706 151 M HA 0.374 4.856 4.480 0.002 0.000 0.304 151 M C 0.041 176.526 176.300 0.308 0.000 1.217 151 M CA -0.599 54.797 55.300 0.159 0.000 0.922 151 M CB 1.364 34.061 32.600 0.161 0.000 1.637 151 M HN -0.387 nan 8.290 nan 0.000 0.492 152 K N 0.958 121.499 120.400 0.235 0.000 2.507 152 K HA 0.252 4.574 4.320 0.002 0.000 0.252 152 K C -1.459 175.152 176.600 0.018 0.000 0.943 152 K CA -0.300 56.080 56.287 0.154 0.000 0.808 152 K CB 2.102 34.633 32.500 0.052 0.000 1.142 152 K HN 0.668 nan 8.250 nan 0.000 0.426 153 W N 6.478 127.536 121.300 -0.404 0.000 2.507 153 W HA 0.244 4.905 4.660 0.002 0.000 0.334 153 W C -0.750 175.560 176.519 -0.348 0.000 1.165 153 W CA -1.089 55.893 57.345 -0.605 0.000 1.460 153 W CB -0.264 28.495 29.460 -1.168 0.000 1.404 153 W HN 0.440 nan 8.180 nan 0.000 0.435 154 L N 8.343 129.659 121.223 0.155 0.000 2.292 154 L HA 0.447 4.788 4.340 0.002 0.000 0.284 154 L C -0.176 176.953 176.870 0.433 0.000 1.065 154 L CA -0.934 54.019 54.840 0.189 0.000 0.806 154 L CB 0.516 42.682 42.059 0.177 0.000 1.175 154 L HN 0.195 nan 8.230 nan 0.000 0.431 155 L N -0.133 121.326 121.223 0.392 0.000 2.502 155 L HA 0.632 4.973 4.340 0.002 0.000 0.253 155 L C -0.062 177.020 176.870 0.354 0.000 1.070 155 L CA -0.948 54.143 54.840 0.417 0.000 0.871 155 L CB 0.793 42.808 42.059 -0.073 0.000 1.487 155 L HN 0.314 nan 8.230 nan 0.000 0.408 156 S N 0.541 116.424 115.700 0.306 0.000 2.580 156 S HA 0.145 4.616 4.470 0.002 0.000 0.266 156 S C 0.952 175.554 174.600 0.005 0.000 1.354 156 S CA -0.269 58.010 58.200 0.131 0.000 1.008 156 S CB 0.075 63.354 63.200 0.132 0.000 0.898 156 S HN 0.724 nan 8.310 nan 0.000 0.555 157 N N 2.134 120.819 118.700 -0.026 0.000 2.443 157 N HA -0.096 4.645 4.740 0.002 0.000 0.184 157 N C 0.637 176.122 175.510 -0.043 0.000 1.037 157 N CA 0.226 53.253 53.050 -0.039 0.000 0.896 157 N CB -0.631 37.833 38.487 -0.038 0.000 0.959 157 N HN 0.482 nan 8.380 nan 0.000 0.442 158 N N 0.727 119.419 118.700 -0.012 0.000 1.705 158 N HA -0.226 4.515 4.740 0.002 0.000 0.224 158 N C 0.275 175.804 175.510 0.033 0.000 1.357 158 N CA 0.800 53.859 53.050 0.015 0.000 0.861 158 N CB -0.600 37.895 38.487 0.012 0.000 1.357 158 N HN 0.300 nan 8.380 nan 0.000 0.672 159 A N 0.129 122.967 122.820 0.031 0.000 2.386 159 A HA 0.583 4.905 4.320 0.002 0.000 0.248 159 A C 0.563 178.199 177.584 0.088 0.000 1.082 159 A CA 0.026 52.088 52.037 0.042 0.000 0.789 159 A CB 0.515 19.528 19.000 0.021 0.000 1.025 159 A HN 0.279 nan 8.150 nan 0.000 0.490 160 A N 1.163 124.033 122.820 0.082 0.000 2.454 160 A HA 0.480 4.802 4.320 0.002 0.000 0.260 160 A C -0.264 177.414 177.584 0.155 0.000 1.106 160 A CA -0.213 51.897 52.037 0.123 0.000 0.780 160 A CB -0.362 18.688 19.000 0.082 0.000 1.044 160 A HN 0.857 nan 8.150 nan 0.000 0.498 161 F N 4.871 124.885 119.950 0.106 0.000 2.438 161 F HA 0.445 4.973 4.527 0.002 0.000 0.356 161 F C -1.845 174.003 175.800 0.080 0.000 1.099 161 F CA -1.719 56.356 58.000 0.126 0.000 1.185 161 F CB 0.933 40.059 39.000 0.211 0.000 1.115 161 F HN 0.390 nan 8.300 nan 0.000 0.526 162 P HA 0.074 nan 4.420 nan 0.000 0.275 162 P C -1.532 175.815 177.300 0.078 0.000 1.228 162 P CA -0.457 62.629 63.100 -0.023 0.000 0.786 162 P CB 0.686 32.302 31.700 -0.139 0.000 0.927 163 Q N 2.259 122.075 119.800 0.026 0.000 2.286 163 Q HA 0.288 4.629 4.340 0.002 0.000 0.267 163 Q C -0.877 175.032 176.000 -0.153 0.000 1.028 163 Q CA 0.970 56.750 55.803 -0.037 0.000 0.901 163 Q CB -0.037 28.677 28.738 -0.040 0.000 1.183 163 Q HN 0.363 nan 8.270 nan 0.000 0.392 164 M N 2.505 121.891 119.600 -0.357 0.000 2.535 164 M HA 0.483 4.964 4.480 0.002 0.000 0.314 164 M C -0.892 175.034 176.300 -0.622 0.000 1.153 164 M CA -0.667 54.328 55.300 -0.508 0.000 0.924 164 M CB 2.656 34.881 32.600 -0.624 0.000 1.710 164 M HN 0.523 nan 8.290 nan 0.000 0.451 165 T N 2.798 117.145 114.554 -0.345 0.000 2.841 165 T HA 0.523 4.875 4.350 0.002 0.000 0.285 165 T C -0.808 173.825 174.700 -0.112 0.000 0.991 165 T CA -0.963 61.010 62.100 -0.212 0.000 0.966 165 T CB 1.206 70.002 68.868 -0.119 0.000 0.962 165 T HN 0.335 nan 8.240 nan 0.000 0.438 166 K N 2.104 122.490 120.400 -0.023 0.000 2.507 166 K HA 0.774 5.096 4.320 0.002 0.000 0.252 166 K C -0.911 175.795 176.600 0.177 0.000 0.943 166 K CA -0.594 55.646 56.287 -0.079 0.000 0.808 166 K CB 2.410 34.581 32.500 -0.549 0.000 1.142 166 K HN 0.724 nan 8.250 nan 0.000 0.426 167 A N 2.778 125.794 122.820 0.326 0.000 2.355 167 A HA 0.727 5.049 4.320 0.002 0.000 0.324 167 A C -1.765 176.189 177.584 0.617 0.000 1.117 167 A CA -0.665 51.609 52.037 0.394 0.000 0.785 167 A CB 1.148 20.259 19.000 0.185 0.000 1.254 167 A HN 0.667 nan 8.150 nan 0.000 0.453 168 Y N 1.443 121.950 120.300 0.346 0.000 2.396 168 Y HA 0.585 5.136 4.550 0.002 0.000 0.332 168 Y C -0.396 175.580 175.900 0.126 0.000 1.034 168 Y CA -0.548 57.680 58.100 0.214 0.000 1.057 168 Y CB 1.375 39.932 38.460 0.161 0.000 1.220 168 Y HN 0.803 nan 8.280 nan 0.000 0.440 169 R N 4.656 124.832 120.500 -0.540 0.000 2.346 169 R HA 0.317 4.658 4.340 0.002 0.000 0.311 169 R C -0.879 174.936 176.300 -0.808 0.000 0.983 169 R CA -0.724 55.089 56.100 -0.478 0.000 0.880 169 R CB 0.749 30.915 30.300 -0.224 0.000 1.100 169 R HN 0.802 nan 8.270 nan 0.000 0.453 170 N N 5.480 123.930 118.700 -0.416 0.000 2.416 170 N HA 0.070 4.811 4.740 0.002 0.000 0.265 170 N C -1.982 173.481 175.510 -0.077 0.000 1.195 170 N CA -1.813 51.149 53.050 -0.146 0.000 0.943 170 N CB 1.178 39.730 38.487 0.107 0.000 1.115 170 N HN 0.418 nan 8.380 nan 0.000 0.481 171 P HA 0.158 nan 4.420 nan 0.000 0.261 171 P C -0.200 177.062 177.300 -0.063 0.000 1.352 171 P CA 0.191 63.254 63.100 -0.061 0.000 0.891 171 P CB 0.394 32.059 31.700 -0.058 0.000 1.383 172 R N 0.714 121.180 120.500 -0.056 0.000 2.782 172 R HA 0.275 4.616 4.340 0.002 0.000 0.258 172 R C 1.440 177.707 176.300 -0.054 0.000 1.055 172 R CA -0.556 55.457 56.100 -0.146 0.000 1.065 172 R CB 0.442 30.471 30.300 -0.452 0.000 1.172 172 R HN 0.044 nan 8.270 nan 0.000 0.510 173 N N 0.854 119.510 118.700 -0.073 0.000 2.494 173 N HA -0.085 4.656 4.740 0.002 0.000 0.182 173 N C -0.064 175.464 175.510 0.031 0.000 1.076 173 N CA 0.647 53.686 53.050 -0.018 0.000 0.908 173 N CB 0.391 38.860 38.487 -0.030 0.000 0.967 173 N HN 0.464 nan 8.380 nan 0.000 0.449 174 K N 0.229 120.666 120.400 0.062 0.000 2.444 174 K HA 0.555 4.876 4.320 0.002 0.000 0.252 174 K C -3.195 173.550 176.600 0.242 0.000 0.993 174 K CA -2.020 54.353 56.287 0.143 0.000 0.847 174 K CB 1.984 34.575 32.500 0.152 0.000 1.340 174 K HN -0.265 nan 8.250 nan 0.000 0.446 175 P HA 0.046 nan 4.420 nan 0.000 0.271 175 P C -0.973 176.339 177.300 0.020 0.000 1.218 175 P CA -0.207 62.985 63.100 0.152 0.000 0.780 175 P CB 1.021 32.809 31.700 0.146 0.000 0.901 176 A N 3.397 126.179 122.820 -0.064 0.000 2.305 176 A HA 0.445 4.766 4.320 0.002 0.000 0.322 176 A C -0.553 176.855 177.584 -0.293 0.000 1.187 176 A CA -0.668 51.075 52.037 -0.489 0.000 0.825 176 A CB 0.230 19.044 19.000 -0.311 0.000 1.164 176 A HN 0.537 nan 8.150 nan 0.000 0.498 177 L N 4.634 125.595 121.223 -0.435 0.000 2.268 177 L HA 0.381 4.722 4.340 0.002 0.000 0.289 177 L C -0.716 176.127 176.870 -0.045 0.000 1.064 177 L CA -0.166 54.581 54.840 -0.156 0.000 0.824 177 L CB 0.167 42.100 42.059 -0.209 0.000 1.202 177 L HN 0.505 nan 8.230 nan 0.000 0.433 178 I N 6.462 127.125 120.570 0.154 0.000 2.331 178 I HA 0.350 4.521 4.170 0.002 0.000 0.292 178 I C -0.019 176.360 176.117 0.436 0.000 0.998 178 I CA -0.380 61.099 61.300 0.299 0.000 1.267 178 I CB 1.189 39.442 38.000 0.421 0.000 1.386 178 I HN 0.387 nan 8.210 nan 0.000 0.476 179 I N 6.452 127.238 120.570 0.360 0.000 2.569 179 I HA 0.503 4.674 4.170 0.002 0.000 0.296 179 I C -0.649 175.709 176.117 0.402 0.000 1.028 179 I CA -0.573 60.878 61.300 0.252 0.000 1.082 179 I CB 1.734 39.768 38.000 0.056 0.000 1.264 179 I HN 0.777 nan 8.210 nan 0.000 0.429 180 W N 3.346 124.736 121.300 0.150 0.000 3.118 180 W HA 0.815 5.477 4.660 0.002 0.000 0.328 180 W C -0.957 175.526 176.519 -0.061 0.000 1.239 180 W CA -1.068 56.274 57.345 -0.004 0.000 1.176 180 W CB 0.995 30.524 29.460 0.116 0.000 1.433 180 W HN 0.687 nan 8.180 nan 0.000 0.562 181 G N 0.558 109.241 108.800 -0.195 0.000 2.481 181 G HA2 0.671 4.632 3.960 0.002 0.000 0.315 181 G HA3 0.671 4.632 3.960 0.002 0.000 0.315 181 G C -2.091 172.583 174.900 -0.377 0.000 1.231 181 G CA -1.139 43.618 45.100 -0.572 0.000 0.968 181 G HN 0.654 nan 8.290 nan 0.000 0.482 182 V N 1.749 121.424 119.914 -0.397 0.000 2.448 182 V HA 0.324 4.446 4.120 0.002 0.000 0.295 182 V C -0.304 175.501 176.094 -0.482 0.000 1.025 182 V CA -0.880 61.218 62.300 -0.337 0.000 0.859 182 V CB 1.383 33.070 31.823 -0.228 0.000 0.988 182 V HN 0.844 nan 8.190 nan 0.000 0.431 183 H N 5.455 124.197 119.070 -0.547 0.000 2.652 183 H HA 0.363 4.920 4.556 0.002 0.000 0.298 183 H C -0.919 174.182 175.328 -0.378 0.000 1.076 183 H CA -0.654 55.127 56.048 -0.444 0.000 1.360 183 H CB 0.612 30.145 29.762 -0.381 0.000 1.421 183 H HN 0.703 nan 8.280 nan 0.000 0.464 184 H N 3.999 122.805 119.070 -0.440 0.000 2.597 184 H HA 0.131 4.688 4.556 0.002 0.000 0.303 184 H C 0.196 175.246 175.328 -0.464 0.000 1.057 184 H CA -0.592 55.260 56.048 -0.327 0.000 1.261 184 H CB 1.190 30.874 29.762 -0.129 0.000 1.397 184 H HN 0.532 nan 8.280 nan 0.000 0.461 185 S N 1.740 117.278 115.700 -0.271 0.000 2.608 185 S HA -0.075 4.397 4.470 0.002 0.000 0.261 185 S C 1.646 176.277 174.600 0.052 0.000 1.314 185 S CA -0.504 57.647 58.200 -0.083 0.000 0.992 185 S CB 1.253 64.514 63.200 0.102 0.000 0.935 185 S HN 0.724 nan 8.310 nan 0.000 0.564 186 E N 1.068 121.338 120.200 0.117 0.000 2.150 186 E HA -0.071 4.280 4.350 0.002 0.000 0.193 186 E C 0.491 177.135 176.600 0.073 0.000 0.985 186 E CA 0.993 57.452 56.400 0.098 0.000 0.814 186 E CB 0.122 29.890 29.700 0.114 0.000 0.752 186 E HN 0.598 nan 8.360 nan 0.000 0.466 187 S N -2.877 112.869 115.700 0.077 0.000 2.656 187 S HA 0.315 4.787 4.470 0.002 0.000 0.273 187 S C 0.788 175.431 174.600 0.071 0.000 1.168 187 S CA -0.343 57.895 58.200 0.064 0.000 0.817 187 S CB 1.241 64.474 63.200 0.055 0.000 1.146 187 S HN -0.146 nan 8.310 nan 0.000 0.475 188 V N 1.938 121.889 119.914 0.062 0.000 2.343 188 V HA -0.159 3.963 4.120 0.002 0.000 0.247 188 V C 3.019 179.154 176.094 0.069 0.000 1.051 188 V CA 2.555 64.895 62.300 0.067 0.000 1.036 188 V CB -1.406 30.449 31.823 0.054 0.000 0.654 188 V HN 1.049 nan 8.190 nan 0.000 0.451 189 S N -0.248 115.485 115.700 0.055 0.000 2.399 189 S HA -0.278 4.193 4.470 0.002 0.000 0.231 189 S C 1.917 176.546 174.600 0.048 0.000 1.022 189 S CA 1.789 60.017 58.200 0.047 0.000 0.983 189 S CB -0.441 62.780 63.200 0.035 0.000 0.803 189 S HN 0.733 nan 8.310 nan 0.000 0.480 190 E N 1.071 121.308 120.200 0.062 0.000 2.072 190 E HA -0.211 4.141 4.350 0.002 0.000 0.191 190 E C 2.374 179.020 176.600 0.076 0.000 0.985 190 E CA 1.017 57.457 56.400 0.067 0.000 0.801 190 E CB -0.250 29.513 29.700 0.104 0.000 0.750 190 E HN 0.765 nan 8.360 nan 0.000 0.452 191 Q N -0.199 119.681 119.800 0.132 0.000 2.084 191 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 191 Q C 1.909 178.016 176.000 0.178 0.000 0.978 191 Q CA 2.112 58.051 55.803 0.228 0.000 0.844 191 Q CB 0.033 28.909 28.738 0.229 0.000 0.898 191 Q HN 0.241 nan 8.270 nan 0.000 0.426 192 T N 0.678 115.298 114.554 0.110 0.000 2.746 192 T HA -0.164 4.187 4.350 0.002 0.000 0.267 192 T C 1.626 176.347 174.700 0.036 0.000 1.039 192 T CA 1.518 63.669 62.100 0.085 0.000 1.142 192 T CB -0.178 68.729 68.868 0.064 0.000 0.866 192 T HN 0.304 nan 8.240 nan 0.000 0.444 193 K N 0.730 121.129 120.400 -0.002 0.000 2.063 193 K HA -0.028 4.294 4.320 0.002 0.000 0.208 193 K C 2.079 178.605 176.600 -0.124 0.000 1.048 193 K CA 1.211 57.469 56.287 -0.047 0.000 0.928 193 K CB -0.227 32.245 32.500 -0.047 0.000 0.713 193 K HN 0.298 nan 8.250 nan 0.000 0.442 194 L N -1.102 119.968 121.223 -0.255 0.000 2.209 194 L HA -0.041 4.301 4.340 0.002 0.000 0.207 194 L C 1.277 177.815 176.870 -0.553 0.000 1.094 194 L CA 0.805 55.302 54.840 -0.572 0.000 0.790 194 L CB 0.000 41.458 42.059 -1.003 0.000 0.932 194 L HN 0.228 nan 8.230 nan 0.000 0.447 195 Y N -0.940 119.431 120.300 0.118 0.000 2.448 195 Y HA 0.503 5.054 4.550 0.002 0.000 0.257 195 Y C 1.095 177.093 175.900 0.164 0.000 1.089 195 Y CA -0.069 58.127 58.100 0.160 0.000 1.245 195 Y CB 0.746 39.242 38.460 0.060 0.000 1.282 195 Y HN 0.066 nan 8.280 nan 0.000 0.529 196 G N 1.262 110.189 108.800 0.210 0.000 2.662 196 G HA2 -0.083 3.878 3.960 0.002 0.000 0.686 196 G HA3 -0.083 3.878 3.960 0.002 0.000 0.686 196 G C -0.277 174.711 174.900 0.146 0.000 1.271 196 G CA -0.632 44.562 45.100 0.156 0.000 0.816 196 G HN 0.503 nan 8.290 nan 0.000 0.608 197 S N 0.063 115.824 115.700 0.103 0.000 2.593 197 S HA 0.877 5.349 4.470 0.002 0.000 0.269 197 S C 1.011 175.661 174.600 0.084 0.000 1.334 197 S CA 0.929 59.180 58.200 0.086 0.000 1.015 197 S CB 1.579 64.816 63.200 0.062 0.000 0.912 197 S HN 2.919 nan 8.310 nan 0.000 0.541 198 G N 1.247 110.090 108.800 0.071 0.000 2.515 198 G HA2 -0.069 3.893 3.960 0.002 0.000 0.686 198 G HA3 -0.069 3.893 3.960 0.002 0.000 0.686 198 G C -1.153 173.781 174.900 0.057 0.000 1.274 198 G CA -1.070 44.066 45.100 0.059 0.000 0.874 198 G HN 0.859 nan 8.290 nan 0.000 0.631 199 N N 1.165 119.891 118.700 0.043 0.000 2.447 199 N HA 0.193 4.934 4.740 0.002 0.000 0.263 199 N C 0.153 175.682 175.510 0.031 0.000 1.226 199 N CA 0.401 53.471 53.050 0.035 0.000 0.906 199 N CB 0.682 39.184 38.487 0.025 0.000 1.060 199 N HN 0.442 nan 8.380 nan 0.000 0.468 200 K N 2.201 122.614 120.400 0.021 0.000 2.159 200 K HA 0.448 4.769 4.320 0.002 0.000 0.266 200 K C -0.479 176.122 176.600 0.001 0.000 0.975 200 K CA -0.618 55.666 56.287 -0.005 0.000 0.865 200 K CB 2.013 34.481 32.500 -0.053 0.000 1.087 200 K HN 0.367 nan 8.250 nan 0.000 0.446 201 L N 4.690 125.915 121.223 0.003 0.000 2.470 201 L HA 0.521 4.863 4.340 0.002 0.000 0.268 201 L C -1.463 175.429 176.870 0.036 0.000 0.964 201 L CA -0.588 54.265 54.840 0.022 0.000 0.839 201 L CB 1.495 43.561 42.059 0.010 0.000 1.276 201 L HN 0.618 nan 8.230 nan 0.000 0.403 202 I N 4.032 124.652 120.570 0.084 0.000 2.418 202 I HA 0.391 4.563 4.170 0.002 0.000 0.287 202 I C 0.041 176.252 176.117 0.156 0.000 1.008 202 I CA -0.363 60.997 61.300 0.101 0.000 1.104 202 I CB 2.314 40.394 38.000 0.133 0.000 1.264 202 I HN 0.615 nan 8.210 nan 0.000 0.438 203 T N 3.005 117.597 114.554 0.063 0.000 2.829 203 T HA 0.774 5.125 4.350 0.002 0.000 0.280 203 T C -0.610 174.076 174.700 -0.024 0.000 0.999 203 T CA -0.773 61.348 62.100 0.035 0.000 0.983 203 T CB 1.933 70.782 68.868 -0.031 0.000 0.968 203 T HN 0.188 nan 8.240 nan 0.000 0.446 204 V N 3.096 123.000 119.914 -0.017 0.000 2.487 204 V HA 0.709 4.830 4.120 0.002 0.000 0.298 204 V C -0.079 175.969 176.094 -0.076 0.000 1.028 204 V CA -0.868 61.292 62.300 -0.235 0.000 0.860 204 V CB 1.624 33.175 31.823 -0.454 0.000 0.991 204 V HN 0.988 nan 8.190 nan 0.000 0.427 205 R N 2.684 123.074 120.500 -0.183 0.000 2.515 205 R HA 0.642 4.984 4.340 0.002 0.000 0.291 205 R C -0.248 176.014 176.300 -0.064 0.000 1.046 205 R CA -0.055 56.011 56.100 -0.056 0.000 0.914 205 R CB 2.076 32.331 30.300 -0.076 0.000 1.191 205 R HN 0.954 nan 8.270 nan 0.000 0.435 206 S N 0.976 116.699 115.700 0.039 0.000 2.795 206 S HA 0.256 4.728 4.470 0.002 0.000 0.308 206 S C 0.949 175.573 174.600 0.041 0.000 1.098 206 S CA -0.001 58.218 58.200 0.032 0.000 0.934 206 S CB 1.329 64.568 63.200 0.064 0.000 1.300 206 S HN 0.583 nan 8.310 nan 0.000 0.566 207 S N -0.248 115.477 115.700 0.042 0.000 2.489 207 S HA 0.182 4.653 4.470 0.002 0.000 0.228 207 S C 1.031 175.658 174.600 0.045 0.000 0.995 207 S CA 0.243 58.463 58.200 0.033 0.000 0.934 207 S CB -0.495 62.721 63.200 0.027 0.000 0.771 207 S HN 0.687 nan 8.310 nan 0.000 0.522 208 K N -0.948 119.500 120.400 0.080 0.000 2.440 208 K HA 0.283 4.605 4.320 0.002 0.000 0.207 208 K C -0.932 175.750 176.600 0.137 0.000 1.112 208 K CA -0.145 56.196 56.287 0.091 0.000 1.036 208 K CB 0.785 33.345 32.500 0.100 0.000 0.935 208 K HN 0.469 nan 8.250 nan 0.000 0.564 209 Y N 1.333 121.635 120.300 0.004 0.000 2.442 209 Y HA 0.341 4.893 4.550 0.002 0.000 0.344 209 Y C -1.574 174.311 175.900 -0.024 0.000 0.976 209 Y CA -0.683 57.420 58.100 0.006 0.000 1.040 209 Y CB 1.970 40.458 38.460 0.046 0.000 1.228 209 Y HN -0.179 nan 8.280 nan 0.000 0.451 210 Q N 4.893 124.427 119.800 -0.444 0.000 2.296 210 Q HA 0.386 4.728 4.340 0.002 0.000 0.254 210 Q C -2.070 173.643 176.000 -0.478 0.000 0.936 210 Q CA -0.686 54.932 55.803 -0.307 0.000 0.834 210 Q CB 1.774 30.407 28.738 -0.175 0.000 1.340 210 Q HN 0.721 nan 8.270 nan 0.000 0.428 211 Q N 1.336 120.928 119.800 -0.347 0.000 2.320 211 Q HA 0.542 4.884 4.340 0.002 0.000 0.272 211 Q C -1.843 173.946 176.000 -0.352 0.000 1.023 211 Q CA -0.401 55.157 55.803 -0.408 0.000 0.855 211 Q CB 2.263 30.720 28.738 -0.469 0.000 1.367 211 Q HN 0.618 nan 8.270 nan 0.000 0.406 212 S N 2.120 117.542 115.700 -0.464 0.000 2.537 212 S HA 0.888 5.359 4.470 0.002 0.000 0.301 212 S C -0.886 173.384 174.600 -0.549 0.000 1.092 212 S CA -0.517 57.486 58.200 -0.329 0.000 1.048 212 S CB 0.807 63.909 63.200 -0.163 0.000 1.053 212 S HN 0.393 nan 8.310 nan 0.000 0.501 213 F N 0.693 120.649 119.950 0.010 0.000 2.540 213 F HA 0.601 5.129 4.527 0.002 0.000 0.317 213 F C 0.463 176.273 175.800 0.017 0.000 1.104 213 F CA -0.570 57.444 58.000 0.023 0.000 0.913 213 F CB 2.634 41.664 39.000 0.051 0.000 1.170 213 F HN 0.783 nan 8.300 nan 0.000 0.450 214 T N 0.802 115.472 114.554 0.193 0.000 2.841 214 T HA 0.644 4.995 4.350 0.002 0.000 0.283 214 T C -2.819 171.968 174.700 0.145 0.000 1.000 214 T CA -2.283 59.889 62.100 0.120 0.000 0.977 214 T CB 1.809 70.721 68.868 0.074 0.000 0.979 214 T HN 0.242 nan 8.240 nan 0.000 0.446 215 P HA 0.307 nan 4.420 nan 0.000 0.272 215 P C -0.847 176.578 177.300 0.207 0.000 1.223 215 P CA -0.439 62.691 63.100 0.050 0.000 0.784 215 P CB 0.438 32.083 31.700 -0.092 0.000 0.923 216 N N 2.142 121.107 118.700 0.441 0.000 2.851 216 N HA 0.325 5.067 4.740 0.002 0.000 0.248 216 N C -2.616 172.977 175.510 0.139 0.000 1.221 216 N CA -2.274 50.899 53.050 0.204 0.000 0.847 216 N CB -0.001 38.533 38.487 0.078 0.000 1.150 216 N HN 0.136 nan 8.380 nan 0.000 0.507 217 P HA 0.276 nan 4.420 nan 0.000 0.268 217 P C 0.732 178.064 177.300 0.052 0.000 1.205 217 P CA 0.266 63.410 63.100 0.073 0.000 0.771 217 P CB 0.956 32.698 31.700 0.070 0.000 0.858 218 G N 0.881 109.710 108.800 0.048 0.000 2.260 218 G HA2 -0.102 3.859 3.960 0.002 0.000 0.179 218 G HA3 -0.102 3.859 3.960 0.002 0.000 0.179 218 G C 0.810 175.726 174.900 0.027 0.000 1.002 218 G CA 0.373 45.494 45.100 0.035 0.000 0.677 218 G HN 0.680 nan 8.290 nan 0.000 0.486 219 A N -0.257 122.580 122.820 0.028 0.000 1.944 219 A HA 0.765 5.087 4.320 0.002 0.000 0.207 219 A C 1.288 178.896 177.584 0.039 0.000 1.265 219 A CA 2.133 54.178 52.037 0.013 0.000 0.712 219 A CB 0.028 19.009 19.000 -0.031 0.000 0.915 219 A HN 1.631 nan 8.150 nan 0.000 0.470 230 I N 2.093 122.786 120.570 0.205 0.000 2.390 230 I HA 0.263 4.434 4.170 0.002 0.000 0.283 230 I C -0.831 174.997 176.117 -0.482 0.000 1.016 230 I CA -0.802 60.378 61.300 -0.200 0.000 1.151 230 I CB 1.738 39.505 38.000 -0.388 0.000 1.293 230 I HN 0.431 nan 8.210 nan 0.000 0.458 231 D N 6.422 126.575 120.400 -0.413 0.000 2.225 231 D HA 0.359 5.000 4.640 0.002 0.000 0.248 231 D C -0.547 175.184 176.300 -0.949 0.000 1.096 231 D CA 0.151 53.848 54.000 -0.504 0.000 0.863 231 D CB 1.337 42.030 40.800 -0.178 0.000 1.156 231 D HN 0.103 nan 8.370 nan 0.000 0.450 232 F N 1.824 121.261 119.950 -0.855 0.000 2.422 232 F HA 0.309 4.837 4.527 0.002 0.000 0.333 232 F C 1.111 176.246 175.800 -1.109 0.000 1.095 232 F CA -0.465 56.918 58.000 -1.028 0.000 1.038 232 F CB 1.273 39.438 39.000 -1.393 0.000 1.156 232 F HN 0.168 nan 8.300 nan 0.000 0.483 233 H N 1.884 120.552 119.070 -0.670 0.000 2.865 233 H HA 0.364 4.921 4.556 0.002 0.000 0.372 233 H C -1.130 173.562 175.328 -1.061 0.000 1.173 233 H CA -0.888 54.684 56.048 -0.795 0.000 1.147 233 H CB 2.587 31.754 29.762 -0.993 0.000 1.805 233 H HN 0.775 nan 8.280 nan 0.000 0.553 234 W N 1.496 122.398 121.300 -0.664 0.000 3.118 234 W HA 0.549 5.210 4.660 0.002 0.000 0.328 234 W C -2.174 174.296 176.519 -0.082 0.000 1.239 234 W CA -1.115 56.019 57.345 -0.352 0.000 1.176 234 W CB 0.892 30.305 29.460 -0.078 0.000 1.433 234 W HN 0.511 nan 8.180 nan 0.000 0.562 235 L N 0.104 121.496 121.223 0.281 0.000 2.540 235 L HA 0.743 5.084 4.340 0.002 0.000 0.256 235 L C -1.789 175.250 176.870 0.282 0.000 1.001 235 L CA -1.351 53.547 54.840 0.096 0.000 0.843 235 L CB 1.690 43.624 42.059 -0.208 0.000 1.436 235 L HN 0.420 nan 8.230 nan 0.000 0.410 236 L N 2.427 123.794 121.223 0.240 0.000 2.257 236 L HA 0.527 4.868 4.340 0.002 0.000 0.290 236 L C -0.745 176.215 176.870 0.149 0.000 1.044 236 L CA -0.523 54.448 54.840 0.218 0.000 0.810 236 L CB 1.556 43.774 42.059 0.265 0.000 1.193 236 L HN 0.570 nan 8.230 nan 0.000 0.425 237 L N 4.179 125.475 121.223 0.122 0.000 2.257 237 L HA 0.342 4.683 4.340 0.002 0.000 0.290 237 L C 0.011 176.948 176.870 0.112 0.000 1.044 237 L CA -0.047 54.862 54.840 0.115 0.000 0.810 237 L CB 0.615 42.755 42.059 0.135 0.000 1.193 237 L HN 0.443 nan 8.230 nan 0.000 0.425 238 D N 6.470 126.931 120.400 0.101 0.000 2.400 238 D HA 0.093 4.734 4.640 0.002 0.000 0.238 238 D C -2.271 174.080 176.300 0.085 0.000 1.157 238 D CA -0.755 53.301 54.000 0.094 0.000 0.889 238 D CB 0.512 41.358 40.800 0.077 0.000 1.199 238 D HN 0.360 nan 8.370 nan 0.000 0.436 239 P HA -0.025 nan 4.420 nan 0.000 0.264 239 P C 0.408 177.726 177.300 0.031 0.000 1.183 239 P CA 0.478 63.615 63.100 0.062 0.000 0.763 239 P CB 0.303 32.035 31.700 0.053 0.000 0.807 240 N N -0.084 118.621 118.700 0.007 0.000 2.863 240 N HA -0.209 4.532 4.740 0.002 0.000 0.245 240 N C -0.271 175.230 175.510 -0.015 0.000 1.001 240 N CA 1.303 54.345 53.050 -0.014 0.000 0.901 240 N CB -1.399 37.084 38.487 -0.006 0.000 1.124 240 N HN 0.451 nan 8.380 nan 0.000 0.582 241 D N -0.977 119.422 120.400 -0.001 0.000 2.294 241 D HA 0.506 5.147 4.640 0.002 0.000 0.250 241 D C -0.502 175.789 176.300 -0.015 0.000 1.058 241 D CA 0.287 54.289 54.000 0.004 0.000 0.950 241 D CB 0.922 41.740 40.800 0.031 0.000 1.158 241 D HN 0.121 nan 8.370 nan 0.000 0.453 242 T N 1.026 115.576 114.554 -0.007 0.000 2.824 242 T HA 0.400 4.751 4.350 0.002 0.000 0.282 242 T C -0.801 173.902 174.700 0.006 0.000 0.993 242 T CA -0.613 61.483 62.100 -0.008 0.000 0.967 242 T CB 1.538 70.400 68.868 -0.010 0.000 0.960 242 T HN 0.182 nan 8.240 nan 0.000 0.441 243 V N 3.790 123.724 119.914 0.034 0.000 2.427 243 V HA 0.652 4.774 4.120 0.002 0.000 0.286 243 V C -0.503 175.500 176.094 -0.152 0.000 1.034 243 V CA -0.068 62.181 62.300 -0.086 0.000 0.893 243 V CB 1.490 33.254 31.823 -0.099 0.000 0.982 243 V HN 1.019 nan 8.190 nan 0.000 0.452 244 T N 7.846 122.220 114.554 -0.301 0.000 2.792 244 T HA 0.579 4.931 4.350 0.002 0.000 0.280 244 T C -0.849 173.593 174.700 -0.429 0.000 0.990 244 T CA 0.051 62.016 62.100 -0.225 0.000 0.960 244 T CB 0.818 69.624 68.868 -0.102 0.000 0.939 244 T HN 0.423 nan 8.240 nan 0.000 0.439 245 F N 1.799 121.727 119.950 -0.036 0.000 2.427 245 F HA 0.493 5.021 4.527 0.002 0.000 0.346 245 F C 0.900 176.645 175.800 -0.091 0.000 1.120 245 F CA -0.743 57.189 58.000 -0.112 0.000 1.033 245 F CB 1.667 40.597 39.000 -0.117 0.000 1.126 245 F HN 0.347 nan 8.300 nan 0.000 0.462 246 T N 5.275 119.848 114.554 0.033 0.000 2.809 246 T HA 0.667 5.019 4.350 0.002 0.000 0.284 246 T C -1.039 173.630 174.700 -0.051 0.000 0.992 246 T CA -0.521 61.520 62.100 -0.098 0.000 0.957 246 T CB 0.606 69.416 68.868 -0.096 0.000 0.942 246 T HN 0.426 nan 8.240 nan 0.000 0.439 247 F N 1.117 120.955 119.950 -0.187 0.000 2.668 247 F HA 0.676 5.205 4.527 0.002 0.000 0.309 247 F C -0.235 175.534 175.800 -0.051 0.000 1.117 247 F CA -1.225 56.650 58.000 -0.209 0.000 0.951 247 F CB 1.275 39.991 39.000 -0.473 0.000 1.323 247 F HN 0.375 nan 8.300 nan 0.000 0.451 248 N N 0.106 118.870 118.700 0.106 0.000 2.387 248 N HA 0.540 5.281 4.740 0.002 0.000 0.259 248 N C -0.243 175.192 175.510 -0.126 0.000 1.369 248 N CA 0.103 53.237 53.050 0.141 0.000 0.867 248 N CB 1.109 39.661 38.487 0.109 0.000 1.341 248 N HN 1.521 nan 8.380 nan 0.000 0.495 249 G N -1.136 107.356 108.800 -0.514 0.000 2.359 249 G HA2 0.498 4.459 3.960 0.002 0.000 0.314 249 G HA3 0.498 4.459 3.960 0.002 0.000 0.314 249 G C -0.156 174.214 174.900 -0.884 0.000 1.364 249 G CA -0.025 44.474 45.100 -1.001 0.000 0.978 249 G HN 1.066 nan 8.290 nan 0.000 0.615 250 A N -1.546 120.302 122.820 -1.621 0.000 2.790 250 A HA -0.058 4.263 4.320 0.002 0.000 0.277 250 A C 0.361 177.702 177.584 -0.406 0.000 1.435 250 A CA 2.169 53.658 52.037 -0.913 0.000 0.877 250 A CB -1.829 16.843 19.000 -0.546 0.000 1.007 250 A HN 2.323 nan 8.150 nan 0.000 0.613 251 F N 0.662 120.265 119.950 -0.579 0.000 2.411 251 F HA 0.638 5.166 4.527 0.002 0.000 0.352 251 F C -0.267 175.263 175.800 -0.450 0.000 1.123 251 F CA -1.993 55.700 58.000 -0.512 0.000 1.044 251 F CB 0.827 39.387 39.000 -0.732 0.000 1.135 251 F HN 0.108 nan 8.300 nan 0.000 0.461 252 I N 6.657 126.631 120.570 -0.993 0.000 2.306 252 I HA 0.343 4.515 4.170 0.002 0.000 0.288 252 I C 0.378 175.816 176.117 -1.132 0.000 1.036 252 I CA -0.576 60.233 61.300 -0.819 0.000 1.221 252 I CB 0.156 37.856 38.000 -0.499 0.000 1.385 252 I HN 0.685 nan 8.210 nan 0.000 0.472 253 A N 10.085 132.302 122.820 -1.005 0.000 2.316 253 A HA 0.716 5.038 4.320 0.002 0.000 0.284 253 A C -2.321 175.126 177.584 -0.229 0.000 1.115 253 A CA -1.189 50.369 52.037 -0.799 0.000 0.812 253 A CB 0.105 18.897 19.000 -0.347 0.000 1.064 253 A HN 0.448 nan 8.150 nan 0.000 0.489 254 P HA 0.182 nan 4.420 nan 0.000 0.279 254 P C -0.484 176.888 177.300 0.121 0.000 1.239 254 P CA 0.119 63.241 63.100 0.037 0.000 0.789 254 P CB 1.567 33.306 31.700 0.065 0.000 0.933 255 D N 2.153 122.596 120.400 0.072 0.000 2.324 255 D HA 0.054 4.696 4.640 0.002 0.000 0.212 255 D C 0.248 176.519 176.300 -0.048 0.000 0.984 255 D CA 0.798 54.836 54.000 0.065 0.000 0.885 255 D CB 0.577 41.435 40.800 0.096 0.000 0.996 255 D HN 0.250 nan 8.370 nan 0.000 0.505 256 R N -0.893 119.571 120.500 -0.059 0.000 2.837 256 R HA 0.582 4.923 4.340 0.002 0.000 0.271 256 R C -0.972 175.249 176.300 -0.132 0.000 0.993 256 R CA -0.680 55.362 56.100 -0.097 0.000 0.931 256 R CB 2.185 32.460 30.300 -0.041 0.000 1.206 256 R HN -0.104 nan 8.270 nan 0.000 0.474 257 T N -0.392 114.055 114.554 -0.178 0.000 2.930 257 T HA 0.531 4.882 4.350 0.002 0.000 0.290 257 T C -0.715 173.818 174.700 -0.278 0.000 1.052 257 T CA -0.448 61.510 62.100 -0.237 0.000 1.017 257 T CB 1.479 70.146 68.868 -0.335 0.000 1.137 257 T HN 0.443 nan 8.240 nan 0.000 0.511 258 S N 1.352 116.802 115.700 -0.417 0.000 2.549 258 S HA 0.798 5.269 4.470 0.002 0.000 0.297 258 S C -1.406 172.695 174.600 -0.831 0.000 1.115 258 S CA -0.466 57.483 58.200 -0.418 0.000 1.059 258 S CB 0.591 63.622 63.200 -0.283 0.000 1.046 258 S HN 0.548 nan 8.310 nan 0.000 0.506 259 F N 1.239 121.013 119.950 -0.292 0.000 2.556 259 F HA 0.550 5.078 4.527 0.002 0.000 0.314 259 F C -0.672 174.945 175.800 -0.304 0.000 1.106 259 F CA -0.992 56.784 58.000 -0.373 0.000 0.911 259 F CB 1.064 39.959 39.000 -0.174 0.000 1.190 259 F HN 0.395 nan 8.300 nan 0.000 0.448 260 F N 2.000 122.020 119.950 0.117 0.000 2.399 260 F HA 0.509 5.038 4.527 0.002 0.000 0.342 260 F C 0.904 176.711 175.800 0.011 0.000 1.106 260 F CA -0.941 57.066 58.000 0.011 0.000 1.196 260 F CB 0.465 39.464 39.000 -0.002 0.000 1.163 260 F HN 0.320 nan 8.300 nan 0.000 0.547 264 E N 0.227 120.422 120.200 -0.008 0.000 2.222 264 E HA 0.705 5.056 4.350 0.002 0.000 0.267 264 E C -0.403 176.184 176.600 -0.021 0.000 0.884 264 E CA -0.285 56.103 56.400 -0.020 0.000 0.764 264 E CB 2.100 31.795 29.700 -0.007 0.000 1.169 264 E HN 0.779 nan 8.360 nan 0.000 0.413 265 S N 1.523 117.202 115.700 -0.034 0.000 2.625 265 S HA 0.707 5.178 4.470 0.002 0.000 0.271 265 S C -1.637 172.943 174.600 -0.035 0.000 1.161 265 S CA -0.968 57.215 58.200 -0.029 0.000 0.820 265 S CB 1.004 64.188 63.200 -0.027 0.000 1.137 265 S HN 0.307 nan 8.310 nan 0.000 0.470 266 L N 1.326 122.526 121.223 -0.038 0.000 2.341 266 L HA 0.830 5.171 4.340 0.002 0.000 0.278 266 L C 0.239 177.059 176.870 -0.083 0.000 1.005 266 L CA 0.044 54.860 54.840 -0.040 0.000 0.818 266 L CB 1.358 43.417 42.059 -0.000 0.000 1.259 266 L HN 1.088 nan 8.230 nan 0.000 0.418 267 G N 4.128 112.882 108.800 -0.076 0.000 2.356 267 G HA2 0.583 4.544 3.960 0.002 0.000 0.298 267 G HA3 0.583 4.544 3.960 0.002 0.000 0.298 267 G C -1.391 173.449 174.900 -0.100 0.000 1.145 267 G CA -0.346 44.695 45.100 -0.099 0.000 0.850 267 G HN 0.527 nan 8.290 nan 0.000 0.487 268 V N 2.067 121.898 119.914 -0.138 0.000 2.789 268 V HA 0.422 4.543 4.120 0.002 0.000 0.311 268 V C -0.447 175.578 176.094 -0.114 0.000 1.073 268 V CA -0.795 61.429 62.300 -0.126 0.000 0.921 268 V CB 2.032 33.719 31.823 -0.226 0.000 1.009 268 V HN 0.798 nan 8.190 nan 0.000 0.426 269 Q N 2.145 121.900 119.800 -0.075 0.000 2.341 269 Q HA 0.742 5.084 4.340 0.002 0.000 0.268 269 Q C -0.722 175.240 176.000 -0.063 0.000 1.013 269 Q CA -0.151 55.608 55.803 -0.074 0.000 0.798 269 Q CB 2.114 30.818 28.738 -0.057 0.000 1.253 269 Q HN 0.768 nan 8.270 nan 0.000 0.457 270 S N 0.945 116.598 115.700 -0.078 0.000 2.588 270 S HA 0.286 4.757 4.470 0.002 0.000 0.269 270 S C -1.216 173.343 174.600 -0.069 0.000 1.157 270 S CA -0.613 57.541 58.200 -0.076 0.000 0.824 270 S CB 1.180 64.323 63.200 -0.094 0.000 1.126 270 S HN 0.744 nan 8.310 nan 0.000 0.464 271 D N 0.924 121.288 120.400 -0.060 0.000 2.431 271 D HA 0.334 4.976 4.640 0.002 0.000 0.213 271 D C 0.358 176.631 176.300 -0.046 0.000 1.130 271 D CA -0.105 53.866 54.000 -0.048 0.000 0.834 271 D CB 0.217 40.997 40.800 -0.034 0.000 0.985 271 D HN 0.528 nan 8.370 nan 0.000 0.504 272 A N 1.878 124.664 122.820 -0.057 0.000 2.309 272 A HA 0.577 4.899 4.320 0.002 0.000 0.298 272 A C -2.339 175.219 177.584 -0.043 0.000 1.165 272 A CA -1.234 50.773 52.037 -0.049 0.000 0.821 272 A CB 0.520 19.483 19.000 -0.062 0.000 1.102 272 A HN 0.017 nan 8.150 nan 0.000 0.500 273 P HA 0.207 nan 4.420 nan 0.000 0.272 273 P C -0.474 176.813 177.300 -0.022 0.000 1.223 273 P CA -0.022 63.063 63.100 -0.025 0.000 0.784 273 P CB 0.480 32.171 31.700 -0.015 0.000 0.923 274 L N 1.553 122.761 121.223 -0.024 0.000 2.439 274 L HA 0.308 4.649 4.340 0.002 0.000 0.269 274 L C 0.994 177.863 176.870 -0.001 0.000 1.179 274 L CA 0.497 55.327 54.840 -0.018 0.000 0.828 274 L CB -0.000 42.043 42.059 -0.027 0.000 1.106 274 L HN 0.443 nan 8.230 nan 0.000 0.467 275 D N -0.522 119.884 120.400 0.011 0.000 2.744 275 D HA 0.184 4.825 4.640 0.002 0.000 0.304 275 D C 0.578 176.893 176.300 0.025 0.000 1.179 275 D CA 0.483 54.494 54.000 0.018 0.000 1.024 275 D CB 1.869 42.683 40.800 0.022 0.000 1.453 275 D HN 0.575 nan 8.370 nan 0.000 0.529 276 S N -1.596 114.117 115.700 0.022 0.000 2.807 276 S HA -0.300 4.171 4.470 0.002 0.000 0.294 276 S C 0.737 175.350 174.600 0.022 0.000 1.329 276 S CA 1.673 59.885 58.200 0.019 0.000 1.234 276 S CB -2.945 60.264 63.200 0.015 0.000 1.495 276 S HN 0.865 nan 8.310 nan 0.000 0.752 277 c N 0.440 119.057 118.600 0.029 0.000 2.454 277 c HA 0.897 5.468 4.570 0.002 0.000 0.336 277 c C 0.060 174.174 174.090 0.041 0.000 1.189 277 c CA -1.188 55.158 56.329 0.030 0.000 1.877 277 c CB 1.380 43.907 42.510 0.029 0.000 2.348 277 c HN 0.689 nan 8.230 nan 0.000 0.508 278 R N 0.921 121.439 120.500 0.030 0.000 2.494 278 R HA 0.704 5.045 4.340 0.002 0.000 0.305 278 R C -0.232 176.072 176.300 0.007 0.000 0.959 278 R CA 0.157 56.277 56.100 0.033 0.000 0.864 278 R CB 1.832 32.145 30.300 0.022 0.000 1.159 278 R HN 1.258 nan 8.270 nan 0.000 0.446 279 G N 1.214 110.018 108.800 0.006 0.000 2.601 279 G HA2 0.204 4.165 3.960 0.002 0.000 0.291 279 G HA3 0.204 4.165 3.960 0.002 0.000 0.291 279 G C -0.996 173.772 174.900 -0.220 0.000 1.456 279 G CA -0.462 44.561 45.100 -0.129 0.000 0.804 279 G HN 0.599 nan 8.290 nan 0.000 0.499 280 D N -0.864 119.307 120.400 -0.381 0.000 2.514 280 D HA 0.122 4.763 4.640 0.002 0.000 0.225 280 D C 0.018 175.973 176.300 -0.575 0.000 1.159 280 D CA 0.210 54.016 54.000 -0.324 0.000 0.823 280 D CB 1.280 42.025 40.800 -0.092 0.000 1.097 280 D HN 0.354 nan 8.370 nan 0.000 0.519 281 c N 1.620 119.771 118.600 -0.749 0.000 2.298 281 c HA 0.648 5.219 4.570 0.002 0.000 0.323 281 c C -0.908 172.783 174.090 -0.664 0.000 1.284 281 c CA -0.486 55.547 56.329 -0.492 0.000 1.577 281 c CB -1.404 40.979 42.510 -0.212 0.000 2.249 281 c HN -0.070 nan 8.230 nan 0.000 0.497 282 F N 4.699 124.693 119.950 0.074 0.000 2.577 282 F HA 0.716 5.245 4.527 0.003 0.000 0.318 282 F C 0.382 176.260 175.800 0.130 0.000 1.065 282 F CA -0.347 57.692 58.000 0.064 0.000 0.929 282 F CB 1.472 40.471 39.000 -0.002 0.000 1.237 282 F HN 0.831 nan 8.300 nan 0.000 0.468 283 H N -3.081 116.092 119.070 0.172 0.000 2.905 283 H HA 0.379 4.936 4.556 0.002 0.000 0.280 283 H C 0.420 175.782 175.328 0.057 0.000 1.445 283 H CA -0.494 55.602 56.048 0.079 0.000 1.165 283 H CB 0.910 30.694 29.762 0.036 0.000 1.857 283 H HN 0.363 nan 8.280 nan 0.000 0.567 284 S N -1.082 114.656 115.700 0.064 0.000 2.370 284 S HA -0.085 4.386 4.470 0.002 0.000 0.226 284 S C 1.790 176.321 174.600 -0.115 0.000 1.033 284 S CA 1.653 59.847 58.200 -0.009 0.000 1.011 284 S CB -1.051 62.184 63.200 0.058 0.000 0.852 284 S HN 0.790 nan 8.310 nan 0.000 0.457 285 G N -1.009 107.675 108.800 -0.193 0.000 3.189 285 G HA2 0.544 4.505 3.960 0.002 0.000 0.225 285 G HA3 0.544 4.505 3.960 0.002 0.000 0.225 285 G C 0.551 175.238 174.900 -0.354 0.000 1.159 285 G CA 0.347 45.354 45.100 -0.156 0.000 0.763 285 G HN 0.946 nan 8.290 nan 0.000 0.549 286 G N -0.729 107.620 108.800 -0.751 0.000 2.286 286 G HA2 0.244 4.205 3.960 0.002 0.000 0.118 286 G HA3 0.244 4.205 3.960 0.002 0.000 0.118 286 G C -0.929 173.806 174.900 -0.276 0.000 1.267 286 G CA -0.025 44.854 45.100 -0.368 0.000 1.171 286 G HN 0.533 nan 8.290 nan 0.000 0.465 287 T N 0.891 115.439 114.554 -0.010 0.000 2.881 287 T HA 0.642 4.994 4.350 0.002 0.000 0.290 287 T C -0.313 174.431 174.700 0.074 0.000 1.000 287 T CA -0.223 61.904 62.100 0.044 0.000 0.978 287 T CB 1.651 70.536 68.868 0.029 0.000 0.997 287 T HN 0.569 nan 8.240 nan 0.000 0.443 288 I N 2.982 123.571 120.570 0.031 0.000 2.297 288 I HA 0.352 4.523 4.170 0.002 0.000 0.291 288 I C -0.445 175.631 176.117 -0.069 0.000 1.033 288 I CA -0.763 60.539 61.300 0.004 0.000 1.253 288 I CB 1.025 39.023 38.000 -0.003 0.000 1.396 288 I HN 0.266 nan 8.210 nan 0.000 0.476 289 V N 5.541 125.430 119.914 -0.043 0.000 2.313 289 V HA 0.506 4.627 4.120 0.002 0.000 0.278 289 V C -0.010 176.062 176.094 -0.037 0.000 1.017 289 V CA -0.089 62.179 62.300 -0.053 0.000 0.823 289 V CB 1.074 32.875 31.823 -0.036 0.000 1.010 289 V HN 0.789 nan 8.190 nan 0.000 0.443 290 S N 2.737 118.409 115.700 -0.047 0.000 2.552 290 S HA 0.460 4.932 4.470 0.002 0.000 0.272 290 S C 0.421 174.990 174.600 -0.052 0.000 1.150 290 S CA -0.263 57.912 58.200 -0.042 0.000 0.849 290 S CB 2.347 65.525 63.200 -0.037 0.000 1.113 290 S HN 0.558 nan 8.310 nan 0.000 0.458 291 S N 1.672 117.342 115.700 -0.051 0.000 2.523 291 S HA 0.354 4.825 4.470 0.002 0.000 0.217 291 S C 0.312 174.862 174.600 -0.083 0.000 0.996 291 S CA -0.300 57.863 58.200 -0.060 0.000 0.921 291 S CB -0.156 63.015 63.200 -0.048 0.000 0.829 291 S HN 0.559 nan 8.310 nan 0.000 0.495 292 L N 3.096 124.269 121.223 -0.083 0.000 2.439 292 L HA 0.196 4.538 4.340 0.002 0.000 0.269 292 L C -1.143 175.602 176.870 -0.209 0.000 1.179 292 L CA -1.545 53.225 54.840 -0.116 0.000 0.828 292 L CB 0.129 42.151 42.059 -0.062 0.000 1.106 292 L HN -0.022 nan 8.230 nan 0.000 0.467 293 P HA -0.073 nan 4.420 nan 0.000 0.223 293 P C -0.194 176.612 177.300 -0.823 0.000 1.151 293 P CA 1.257 63.922 63.100 -0.725 0.000 0.787 293 P CB 0.175 31.180 31.700 -1.160 0.000 0.788 294 F N -0.245 119.683 119.950 -0.036 0.000 2.593 294 F HA 0.531 5.059 4.527 0.001 0.000 0.320 294 F C 0.099 175.865 175.800 -0.056 0.000 1.060 294 F CA -1.211 56.758 58.000 -0.051 0.000 0.940 294 F CB 1.592 40.548 39.000 -0.073 0.000 1.268 294 F HN -0.296 nan 8.300 nan 0.000 0.475 295 Q N 0.011 119.890 119.800 0.132 0.000 2.379 295 Q HA 0.330 4.671 4.340 0.002 0.000 0.278 295 Q C -1.564 174.412 176.000 -0.041 0.000 1.068 295 Q CA -0.832 55.000 55.803 0.049 0.000 0.816 295 Q CB 1.940 30.710 28.738 0.053 0.000 1.387 295 Q HN 0.669 nan 8.270 nan 0.000 0.413 296 N N 2.028 120.700 118.700 -0.046 0.000 2.401 296 N HA 0.258 5.000 4.740 0.002 0.000 0.264 296 N C -0.296 175.274 175.510 0.100 0.000 1.238 296 N CA 0.148 53.137 53.050 -0.102 0.000 0.889 296 N CB 0.384 38.793 38.487 -0.131 0.000 1.196 296 N HN 0.785 nan 8.380 nan 0.000 0.511 297 I N -0.367 120.281 120.570 0.129 0.000 2.512 297 I HA 0.091 4.263 4.170 0.002 0.000 0.247 297 I C 0.378 176.489 176.117 -0.011 0.000 1.094 297 I CA 0.399 61.715 61.300 0.026 0.000 1.427 297 I CB 0.188 38.135 38.000 -0.089 0.000 1.149 297 I HN 0.088 nan 8.210 nan 0.000 0.438 298 N N -0.491 118.170 118.700 -0.066 0.000 2.369 298 N HA 0.096 4.838 4.740 0.002 0.000 0.287 298 N C 0.373 175.593 175.510 -0.484 0.000 1.067 298 N CA 0.093 52.987 53.050 -0.259 0.000 0.888 298 N CB 1.855 40.110 38.487 -0.387 0.000 1.616 298 N HN 0.001 nan 8.380 nan 0.000 0.482 299 S N 2.122 117.273 115.700 -0.916 0.000 2.453 299 S HA 0.070 4.541 4.470 0.002 0.000 0.231 299 S C 0.379 174.741 174.600 -0.395 0.000 1.005 299 S CA 0.477 58.030 58.200 -1.079 0.000 0.949 299 S CB 0.063 62.654 63.200 -1.014 0.000 0.774 299 S HN 0.505 nan 8.310 nan 0.000 0.510 300 R N 2.762 123.113 120.500 -0.248 0.000 2.278 300 R HA 0.400 4.741 4.340 0.002 0.000 0.322 300 R C -0.497 175.788 176.300 -0.026 0.000 1.058 300 R CA -0.072 55.966 56.100 -0.102 0.000 0.991 300 R CB 0.871 31.132 30.300 -0.066 0.000 1.140 300 R HN 0.496 nan 8.270 nan 0.000 0.518 301 T N -1.808 112.744 114.554 -0.003 0.000 2.926 301 T HA 0.685 5.036 4.350 0.002 0.000 0.289 301 T C 0.123 174.865 174.700 0.070 0.000 1.054 301 T CA -0.806 61.331 62.100 0.061 0.000 1.015 301 T CB 1.969 70.862 68.868 0.041 0.000 1.167 301 T HN 0.245 nan 8.240 nan 0.000 0.526 302 V N -1.984 118.000 119.914 0.116 0.000 2.876 302 V HA 0.977 5.099 4.120 0.002 0.000 0.312 302 V C 0.659 176.844 176.094 0.151 0.000 1.085 302 V CA 0.074 62.443 62.300 0.116 0.000 0.945 302 V CB 0.581 32.474 31.823 0.116 0.000 1.017 302 V HN 1.997 nan 8.190 nan 0.000 0.428 303 G N 2.926 111.796 108.800 0.116 0.000 2.466 303 G HA2 -0.129 3.833 3.960 0.002 0.000 0.218 303 G HA3 -0.129 3.833 3.960 0.002 0.000 0.218 303 G C -0.527 174.399 174.900 0.043 0.000 1.237 303 G CA -0.099 45.067 45.100 0.110 0.000 0.954 303 G HN 1.056 nan 8.290 nan 0.000 0.580 304 K N 0.247 120.653 120.400 0.011 0.000 2.266 304 K HA 0.580 4.901 4.320 0.002 0.000 0.274 304 K C -0.512 176.063 176.600 -0.041 0.000 1.090 304 K CA -0.367 55.912 56.287 -0.013 0.000 0.925 304 K CB 0.911 33.402 32.500 -0.015 0.000 1.225 304 K HN 0.611 nan 8.250 nan 0.000 0.458 305 c N 3.096 121.682 118.600 -0.023 0.000 2.614 305 c HA 0.526 5.097 4.570 0.002 0.000 0.320 305 c C -2.147 171.931 174.090 -0.019 0.000 1.200 305 c CA -1.784 54.529 56.329 -0.026 0.000 1.700 305 c CB 1.140 43.650 42.510 -0.001 0.000 2.275 305 c HN 0.638 nan 8.230 nan 0.000 0.492 306 P HA 0.303 nan 4.420 nan 0.000 0.271 306 P C -0.632 176.697 177.300 0.048 0.000 1.218 306 P CA -0.154 62.932 63.100 -0.024 0.000 0.780 306 P CB 0.402 32.082 31.700 -0.034 0.000 0.901 307 R N 1.275 121.825 120.500 0.084 0.000 2.442 307 R HA 0.147 4.489 4.340 0.002 0.000 0.291 307 R C -0.167 176.266 176.300 0.221 0.000 1.069 307 R CA -0.175 56.026 56.100 0.167 0.000 1.022 307 R CB -0.107 30.315 30.300 0.204 0.000 0.976 307 R HN 0.474 nan 8.270 nan 0.000 0.443 308 Y N 4.085 124.427 120.300 0.070 0.000 2.465 308 Y HA 0.262 4.814 4.550 0.003 0.000 0.331 308 Y C -0.116 175.799 175.900 0.026 0.000 1.102 308 Y CA -0.260 57.863 58.100 0.039 0.000 1.358 308 Y CB 0.533 38.995 38.460 0.002 0.000 1.213 308 Y HN 0.342 nan 8.280 nan 0.000 0.525 309 V N 4.029 123.547 119.914 -0.659 0.000 3.001 309 V HA 0.465 4.587 4.120 0.002 0.000 0.314 309 V C 0.100 175.704 176.094 -0.816 0.000 1.099 309 V CA -0.880 61.080 62.300 -0.567 0.000 0.989 309 V CB 2.047 33.623 31.823 -0.412 0.000 1.040 309 V HN 0.810 nan 8.190 nan 0.000 0.434 310 K N 0.132 120.273 120.400 -0.433 0.000 2.393 310 K HA 0.246 4.567 4.320 0.002 0.000 0.193 310 K C 0.198 176.681 176.600 -0.196 0.000 1.026 310 K CA -0.108 56.015 56.287 -0.274 0.000 1.064 310 K CB 0.149 32.596 32.500 -0.088 0.000 0.833 310 K HN 0.742 nan 8.250 nan 0.000 0.521 311 Q N 1.602 121.272 119.800 -0.216 0.000 2.293 311 Q HA 0.166 4.507 4.340 0.002 0.000 0.251 311 Q C 0.301 176.221 176.000 -0.134 0.000 0.930 311 Q CA -0.065 55.646 55.803 -0.153 0.000 0.893 311 Q CB 1.669 30.312 28.738 -0.159 0.000 1.215 311 Q HN 0.078 nan 8.270 nan 0.000 0.425 312 K N 0.248 120.598 120.400 -0.085 0.000 2.228 312 K HA 0.078 4.399 4.320 0.002 0.000 0.202 312 K C 0.224 176.797 176.600 -0.045 0.000 1.051 312 K CA 0.492 56.744 56.287 -0.058 0.000 0.960 312 K CB 0.452 32.931 32.500 -0.035 0.000 0.743 312 K HN 0.411 nan 8.250 nan 0.000 0.458 313 S N 0.170 115.840 115.700 -0.050 0.000 2.543 313 S HA 0.476 4.947 4.470 0.002 0.000 0.273 313 S C -1.845 172.731 174.600 -0.040 0.000 1.152 313 S CA -0.821 57.360 58.200 -0.032 0.000 0.910 313 S CB 0.838 64.026 63.200 -0.021 0.000 1.105 313 S HN 0.088 nan 8.310 nan 0.000 0.465 314 L N 4.842 126.052 121.223 -0.021 0.000 2.529 314 L HA 0.481 4.822 4.340 0.002 0.000 0.260 314 L C -1.044 175.833 176.870 0.012 0.000 0.997 314 L CA -0.376 54.451 54.840 -0.021 0.000 0.885 314 L CB 1.429 43.457 42.059 -0.053 0.000 1.185 314 L HN 0.524 nan 8.230 nan 0.000 0.442 315 L N 3.809 125.034 121.223 0.004 0.000 2.281 315 L HA 0.338 4.679 4.340 0.002 0.000 0.285 315 L C -0.225 176.654 176.870 0.015 0.000 1.074 315 L CA -0.426 54.421 54.840 0.011 0.000 0.817 315 L CB 1.368 43.429 42.059 0.004 0.000 1.168 315 L HN 0.408 nan 8.230 nan 0.000 0.434 316 L N 4.301 125.539 121.223 0.024 0.000 2.265 316 L HA 0.497 4.838 4.340 0.002 0.000 0.288 316 L C 0.458 177.337 176.870 0.016 0.000 1.058 316 L CA 0.047 54.901 54.840 0.024 0.000 0.809 316 L CB 1.177 43.256 42.059 0.033 0.000 1.179 316 L HN 0.675 nan 8.230 nan 0.000 0.429 317 A N 3.050 125.877 122.820 0.012 0.000 2.492 317 A HA 0.399 4.721 4.320 0.002 0.000 0.254 317 A C 0.849 178.440 177.584 0.013 0.000 1.091 317 A CA 0.442 52.484 52.037 0.009 0.000 0.768 317 A CB -0.275 18.727 19.000 0.005 0.000 1.028 317 A HN 0.876 nan 8.150 nan 0.000 0.498 318 T N -0.038 114.525 114.554 0.016 0.000 3.228 318 T HA 0.559 4.911 4.350 0.002 0.000 0.278 318 T C 0.402 175.121 174.700 0.031 0.000 1.014 318 T CA 0.218 62.330 62.100 0.020 0.000 0.904 318 T CB -0.105 68.775 68.868 0.019 0.000 1.110 318 T HN 1.488 nan 8.240 nan 0.000 0.541 319 G N 1.630 110.450 108.800 0.032 0.000 2.623 319 G HA2 0.557 4.518 3.960 0.002 0.000 0.290 319 G HA3 0.557 4.518 3.960 0.002 0.000 0.290 319 G C -0.506 174.413 174.900 0.032 0.000 1.437 319 G CA -1.239 43.892 45.100 0.053 0.000 0.798 319 G HN 0.551 nan 8.290 nan 0.000 0.488 320 M N -0.211 119.416 119.600 0.046 0.000 2.167 320 M HA 0.592 5.074 4.480 0.002 0.000 0.300 320 M C 0.709 176.990 176.300 -0.031 0.000 1.171 320 M CA -0.345 54.954 55.300 -0.001 0.000 1.171 320 M CB 0.352 32.949 32.600 -0.005 0.000 1.396 320 M HN 0.441 nan 8.290 nan 0.000 0.466 321 R N 2.029 122.496 120.500 -0.055 0.000 2.537 321 R HA -0.007 4.334 4.340 0.002 0.000 0.281 321 R C -1.086 175.189 176.300 -0.042 0.000 0.988 321 R CA 0.514 56.585 56.100 -0.049 0.000 1.077 321 R CB -0.172 30.094 30.300 -0.058 0.000 0.932 321 R HN 0.824 nan 8.270 nan 0.000 0.409 322 N N 3.106 121.790 118.700 -0.027 0.000 2.414 322 N HA 0.220 4.961 4.740 0.002 0.000 0.256 322 N C -1.633 173.882 175.510 0.008 0.000 1.029 322 N CA -0.406 52.631 53.050 -0.022 0.000 0.948 322 N CB 1.113 39.576 38.487 -0.040 0.000 1.102 322 N HN 0.322 nan 8.380 nan 0.000 0.496 323 V N 5.554 125.496 119.914 0.047 0.000 2.289 323 V HA 0.399 4.521 4.120 0.002 0.000 0.272 323 V C -1.998 174.105 176.094 0.015 0.000 1.026 323 V CA -1.416 60.914 62.300 0.051 0.000 0.807 323 V CB 0.681 32.571 31.823 0.111 0.000 1.044 323 V HN 0.659 nan 8.190 nan 0.000 0.443 324 P HA 0.311 nan 4.420 nan 0.000 0.274 324 P C 0.242 177.528 177.300 -0.022 0.000 1.246 324 P CA -0.369 62.718 63.100 -0.021 0.000 0.795 324 P CB 0.976 32.666 31.700 -0.018 0.000 1.006 325 E N 0.000 120.183 120.200 -0.028 0.000 2.725 325 E HA 0.000 4.351 4.350 0.002 0.000 0.291 325 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 325 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440